5-[4-(4-chlorophenyl)sulfonylphenyl]-3H-1,3,4-thiadiazole-2-thione

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Basic information

CAS: 6501-04-8
Standard SMILES: O=S(=O)(c1ccc(Cl)cc1)c1ccc(-c2n[nH]c(=S)s2)cc1
InChIKey: ITCSPBVADVIWKM-UHFFFAOYSA-N
Molecular formula: C14H9ClN2O2S3
Average molar mass: 368.9 g/mol
Monoisotopic mass: 367.9514687

Names & identifiers

Preferred name: 5-[4-(4-chlorophenyl)sulfonylphenyl]-3H-1,3,4-thiadiazole-2-thione
IUPAC: 5-[4-(4-chlorophenyl)sulfonylphenyl]-3H-1,3,4-thiadiazole-2-thione

Names & synonyms

6501-04-85-(4-((4-Chlorophenyl)sulfonyl)phenyl)-1,3,4-thiadiazole-2(3H)-thioneST509936815-[4-(4-chlorophenyl)sulfonylphenyl]-3H-1,3,4-thiadiazole-2-thionestarbld0015850DTXSID50411581AKOS0243626725-[4-(4-Chlorobenzene-1-sulfonyl)phenyl]-1,3,4-thiadiazole-2(3H)-thione4-chloro-1-{[4-(5-sulfanyl(1,3,4-thiadiazol-2-yl))phenyl]sulfonyl}benzene

Database identifiers

CAS: 6501-04-8
PubChem CID: 5228058
DTXSID: DTXSID50411581

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 124 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 22
Formal charge: 0
Complexity: 557

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Compound notes

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