Benzenemethanamine, 2-((2,4-dimethoxyphenyl)thio)-, (Z)-2-butenedioate (1:1)

HCID 6449751

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Basic information

CAS: 127906-01-8
Standard SMILES: COc1ccc(Sc2ccccc2CN)c(OC)c1.O=C(O)/C=C/C(=O)O
InChIKey: LUKVGHLDTUYFJA-WLHGVMLRSA-N
Molecular formula: C19H21NO6S
Average molar mass: 391.4 g/mol
Monoisotopic mass: 391.10895856

Names & identifiers

Preferred name: Benzenemethanamine, 2-((2,4-dimethoxyphenyl)thio)-, (Z)-2-butenedioate (1:1)
IUPAC: (E)-but-2-enedioic acid;[2-(2,4-dimethoxyphenyl)sulfanylphenyl]methanamine

Names & synonyms

Benzenemethanamine, 2-((2,4-dimethoxyphenyl)thio)-, (Z)-2-butenedioate (1:1)127906-01-8RefChem:10784822-((2,4-Dimethoxyphenyl)thio)benzenemethanamine (Z)-2-butenedioate (1:1)

Database identifiers

CAS: 127906-01-8
PubChem CID: 6449751

Properties

Computed structural properties

Topological polar surface area: 144 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 8
Rotatable bonds: 7
Heavy atoms: 27
Formal charge: 0
Complexity: 384

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