5-(4-chlorophenyl)-3-(hydroxymethyl)-1,3,4-oxadiazole-2(3H)-thione

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Basic information

CAS: 20154-51-2
Standard SMILES: OCn1nc(-c2ccc(Cl)cc2)oc1=S
InChIKey: UURMKCQZSJPBPN-UHFFFAOYSA-N
Molecular formula: C9H7ClN2O2S
Average molar mass: 242.68 g/mol
Monoisotopic mass: 241.9916763

Names & identifiers

Preferred name: 5-(4-chlorophenyl)-3-(hydroxymethyl)-1,3,4-oxadiazole-2(3H)-thione
IUPAC: 5-(4-chlorophenyl)-3-(hydroxymethyl)-1,3,4-oxadiazole-2-thione
English name: 5-(4-chlorophenyl)-3-(hydroxymethyl)-1,3,4-oxadiazole-2(3H)-thione
Molecular formula: C9H7ClN2O2S
Molecular weight: 242.68208

Names & synonyms

5-(4-chlorophenyl)-3-(hydroxymethyl)-1,3,4-oxadiazole-2(3H)-thione20154-51-2DTXSID7011650585-(4-chlorophenyl)-3-(hydroxymethyl)-1,3,4-oxadiazole-2-thioneAP-015/15619013

Database identifiers

CAS: 20154-51-2
PubChem CID: 849765
DTXSID: DTXSID701165058

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 77.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 290

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