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Molecule
ID:129658
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₄H₈Cl₂S
Molecular Mass
159.07732
Exact Mass
157.97237662
Charge
0
InChI
InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2
InChIKey
QKSKPIVNLNLAAV-UHFFFAOYSA-N
Canonic Smiles
ClCCSCCCl
Isomeric Smiles
ClCCSCCCl
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
2.0331883
LogD (pH = 7.4)
2.0331883
Log P
2.0331883
Molar Refractivity
37.9847
Polarizability
14.857155
Polar Surface Area
0.0
Rotatable Bonds
4
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
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Molecule Details
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Bioactivity
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General Information
Calculated Properties
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RDKit
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JChem
Data Source
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Academic Data
Names and Identifiers
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IUPAC name
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IUPAC Traditional name
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Synonyms
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Properties
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Physical Property
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Safety Information
Related Proteins
Molecular Spectra
Molecule Details
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Wikipedia
References
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From Data Sources
Bioactivity
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Data Source
Academic Data
Wikipedia
Sulfur_mustard
PubChem
10461
Names and Identifiers
IUPAC name
1-chloro-2-[(2-chloroethyl)sulfanyl]ethane
IUPAC Traditional name
mustard gas
Synonyms
Iprit
Distilled Mustard
Senfgas
Yperite
Mustard T- mixture
Lost
Mustard gas
Sulfur mustard
Yellow Cross Liquid
Schwefel-Lost
Registration numbers
Chemspider ID
21106142
Wikipedia Title
Sulfur_mustard
CHEMBL
455341
CHEBI ID
25434
CAS Number
505-60-2
PubChem CID
10461
KEGG ID
C19164
PubChem SID
162223947
Properties
Physical Property
Apperance
Colorless if pure.
Normally ranges from
pale yellow to dark brown.
Slight garlic or horseradish type odour
Source
Flash Point
105 °C
Source
Boiling Point
218°C (begins to decompose @ 217°C and boils at 218°C)
Source
Melting Point
14.4 °C, 287.6 K, 57.9 °F
Source
Solubility
Negligible in water
Source
soluble in ether, benzene, fat, alcohol, THF
Source
Density
1.27 g/mL, liquid
Source
Safety Information
European Hazard Symbols
Very toxic (
T+
)
Source
Dangerous for the environment (
N
)
Source
Carc. Cat 1
Source
Vesicant
Source
NFPA704
1
4
1
Source
Main Hazard
Poison, contact hazard, inhalation hazard, corrosive, environmental hazard, carcinogenic, possibly mutagenic
Source
Molecule Details
Wikipedia
Sulfur_mustard
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Registration numbers
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Chemspider ID
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Wikipedia Title
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CHEMBL
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CHEBI ID
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CAS Number
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PubChem CID
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KEGG ID
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PubChem SID