2,3,4,5-Tetrahydro-8-methoxy-1-[3-(methylthio)phenyl]-1H-3-benzazepine

HCID 20160741

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Basic information

CAS: 113520-99-3
Standard SMILES: COc1ccc2c(c1)C(c1cccc(SC)c1)CNCC2
InChIKey: XAUBMPYUZNVPEE-UHFFFAOYSA-N
Molecular formula: C18H21NOS
Average molar mass: 299.4 g/mol
Monoisotopic mass: 299.13438547

Names & identifiers

Preferred name: 2,3,4,5-Tetrahydro-8-methoxy-1-[3-(methylthio)phenyl]-1H-3-benzazepine
IUPAC: 7-methoxy-5-(3-methylsulfanylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

Names & synonyms

SCHEMBL10345842DTXSID1011543062,3,4,5-Tetrahydro-8-methoxy-1-[3-(methylthio)phenyl]-1H-3-benzazepine113520-99-38-Methoxy-1-[3-(methylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

Database identifiers

CAS: 113520-99-3
PubChem CID: 20160741
DTXSID: DTXSID101154306

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 46.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 21
Formal charge: 0
Complexity: 324

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