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Molecule
ID:8475
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₈H₁₀S
Molecular Mass
138.23
Exact Mass
138.05032132
Charge
0
InChI
InChI=1S/C8H10S/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
InChIKey
QCLJODDRBGKIRW-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1S)C
Isomeric Smiles
Cc1c(c(C)ccc1)S
Calculated Properties
JChem
Acid pKa
6.896114
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
3.0768454
LogD (pH = 7.4)
2.520063
Log P
3.0932958
Molar Refractivity
44.1502
Polarizability
16.937124
Polar Surface Area
0.0
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
•
RDKit
•
JChem
Data Source
•
Commercial Catalog
•
Academic Data
Names and Identifiers
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IUPAC Traditional name
•
Synonyms
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IUPAC name
Registration numbers
Properties
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Safety Information
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Physical Property
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Product Information
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Pharmacology Properties
Related Proteins
Molecular Spectra
Molecule Details
•
Sigma Aldrich
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Matrix Scientific
004100
Sigma Aldrich
W366609
306940
Alfa Aesar
A13286
Academic Data
PubChem
61045
Names and Identifiers
IUPAC Traditional name
2,6-dimethylbenzenethiol
Synonyms
2,6-Dimethylthiophenol
2,6-Dimethylbenzenethiol
2,6-二甲基苯硫酚
2,6-二甲基巯基苯酚
2,6-Dimethylthiophenol
2,6-Dimethylthiophenol
2,6-Dimethylbenzenethiol
IUPAC name
2,6-dimethylbenzene-1-thiol
Registration numbers
MDL Number
MFCD00010021
CAS Number
118-72-9
PubChem SID
24901839
24858548
160971782
FEMA ID
3666
EC Number
204-272-3
Flavis Number
12.082
Beilstein Number
1099405
PubChem CID
61045
Properties
Safety Information
Storage Warning
IRRITANT, STENCH
Source
Moisture Sensitive
Source
TSCA Listed
true
Source
是
Source
MSDS Link
Download link
Source
Download link
Source
Download link
Source
GHS Hazard statements
H315
-
H319
-
H335
Source
H331
-
H302
-
H312
-
H315
-
H319
-
H335
-
H227
Source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Source
Safety Statements
26
-
36/37/39
Source
23
-
26
-
36/37
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
Source
European Hazard Symbols
Irritant (Xi)
Source
Harmful (X)
Source
GHS Precautionary statements
P261
-
P305+P351+P338
Source
P260
-P280H-
P305+P351+P338
-
P309
-
P310
Source
GHS Signal Word
Warning
Source
Risk Statements
36/37/38
Source
20/21/22
-
36/37/38
Source
German water hazard class
2
Source
Hazard Class
6.1
Source
Packing Group
III
Source
UN Number
UN2810
Source
Physical Property
Boiling Point
122°C/50mm
Source
122 °C/50 mmHg(lit.)
Source
122 °C/50 mmHg
Source
122°C/50mm
Source
Refractive Index
1.5749
Source
n20/D 1.5749(lit.)
Source
n20/D 1.575
Source
Density
1.038
Source
1.038 g/mL at 25 °C(lit.)
Source
1.038 g/mL at 25 °C
Source
Flash Point
186.8 °F
Source
86 °C
Source
85°C(185°F)
Source
Organoleptic
sulfurous
Source
Product Information
Purity
97%
Source
95%
Source
≥95%
Source
Linear Formula
(CH3)2C6H3SH
Source
Grade
NI
Source
Halal
Source
Kosher
Source
Pharmacology Properties
Gene Information
human ... GABRA1(2554)
Source
Molecule Details
Sigma Aldrich
306940
Packaging
1, 5 g in glass bottle
W366609
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Registration numbers
•
MDL Number
•
CAS Number
•
PubChem SID
•
FEMA ID
•
EC Number
•
Flavis Number
•
Beilstein Number
•
PubChem CID
Irritant (Xi)
Harmful (X)