2-{[(3-Bromophenyl)methyl]sulfanyl}-N-(5-chloro-2-methoxyphenyl)acetamide

HCID 1069209

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Basic information

CAS: 5187-31-5
Standard SMILES: COc1ccc(Cl)cc1NC(=O)CSCc1cccc(Br)c1
InChIKey: MWTMBEIQGTTWAH-UHFFFAOYSA-N
Molecular formula: C16H15BrClNO2S
Average molar mass: 400.7 g/mol
Monoisotopic mass: 398.96954

Names & identifiers

Preferred name: 2-{[(3-Bromophenyl)methyl]sulfanyl}-N-(5-chloro-2-methoxyphenyl)acetamide
IUPAC: 2-[(3-bromophenyl)methylsulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide

Names & synonyms

5187-31-52-{[(3-Bromophenyl)methyl]sulfanyl}-N-(5-chloro-2-methoxyphenyl)acetamide2-[(3-bromophenyl)methylsulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide2-[(3-bromobenzyl)thio]-N-(5-chloro-2-methoxyphenyl)acetamideCBMicro_013399DTXSID00360035SMSF0004309CB04441BIM-0013345.P001

Database identifiers

CAS: 5187-31-5
PubChem CID: 1069209
DTXSID: DTXSID00360035

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 22
Formal charge: 0
Complexity: 361

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