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Molecule
ID:130620
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₁₂H₈S₃
Molecular Mass
248.38692
Exact Mass
247.97881326
Charge
0
InChI
InChI=1S/C12H8S3/c1-2-12(10-4-6-14-8-10)15-11(1)9-3-5-13-7-9/h1-8H
InChIKey
OQKJYJOKTGKIRJ-UHFFFAOYSA-N
Canonic Smiles
c1scc(c1)c1ccc(s1)c1cscc1
Isomeric Smiles
c1cc(sc1c1ccsc1)c1ccsc1
Calculated Properties
JChem
LogD (pH = 7.4)
4.60
LogD (pH = 5.5)
4.60
Log P
4.60
Rotatable Bonds
2
H Donor
0
H Acceptors
0
Lipinski's Rule of Five
true
Polar Surface Area
0.00
Polarizability
26.61
Molar Refractivity
67.22
LOG S
-5.16
Data Source
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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Bioactivity
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General Information
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RDKit
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IUPAC name
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Molecular Spectra
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Sigma Aldrich
References
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PubChem Literature
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Commercial Catalog
Sigma Aldrich
651389
Academic Data
PubChem
157751
ChEBI
CHEBI:50078
Names and Identifiers
IUPAC name
2,5-bis(thiophen-3-yl)thiophene
5-(thiophen-3-yl)-2,3'-bithiophene
Synonyms
3,2′:5′,3″-Terthiophene
3,2′:5′,3″-三噻吩
3,2':5',3''-terthiophene
IUPAC Traditional name
2,5-bis(thiophen-3-yl)thiophene
5-(thiophen-3-yl)-2,3'-bithiophene
Registration numbers
PubChem SID
24883825
162224898
49836704
MDL Number
MFCD01927451
CAS Number
81294-16-8
PubChem CID
157751
CHEBI ID
CHEBI:50078
Beilstein Number
3546022
SureChEMBL Database
SCHEMBL1679991
CompTox Database
DTXSID10231040
ACToR Database
81294-16-8
CHEMBL
CHEMBL2003427
Molecule Details
Sigma Aldrich
651389
包装
1 g in glass bottle
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Registration numbers
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PubChem SID
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MDL Number
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CAS Number
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PubChem CID
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CHEBI ID
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Beilstein Number
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SureChEMBL Database
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CompTox Database
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ACToR Database
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CHEMBL
Properties
Safety Information
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
Source
H301
Source
dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Source
3
Source
22
Source
6.1
Source
P301+P310
Source
3
Source
UN 2811 6.1/PG 3
Source
2811
Source
Danger
Source
Harmful (Xn)
Product Information
97%
Source
Physical Property
175-181 °C(lit.)
Source
Source
GHS Hazard statements
Personal Protective Equipment
Packing Group
Risk Statements
Hazard Class
GHS Precautionary statements
German water hazard class
RID/ADR
UN Number
GHS Signal Word
European Hazard Symbols
Purity
Melting Point