Benzenemethanamine, 2-((2,5-dimethoxyphenyl)thio)-, (Z)-2-butenedioate (1:1)

HCID 6449752

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Basic information

CAS: 127906-02-9
Standard SMILES: COc1ccc(OC)c(Sc2ccccc2CN)c1.O=C(O)/C=C/C(=O)O
InChIKey: JWUUSMFKFBGXMB-WLHGVMLRSA-N
Molecular formula: C19H21NO6S
Average molar mass: 391.4 g/mol
Monoisotopic mass: 391.10895856

Names & identifiers

Preferred name: Benzenemethanamine, 2-((2,5-dimethoxyphenyl)thio)-, (Z)-2-butenedioate (1:1)
IUPAC: (E)-but-2-enedioic acid;[2-(2,5-dimethoxyphenyl)sulfanylphenyl]methanamine

Names & synonyms

Benzenemethanamine, 2-((2,5-dimethoxyphenyl)thio)-, (Z)-2-butenedioate (1:1)127906-02-9RefChem:10784852-((2,5-Dimethoxyphenyl)thio)benzenemethanamine (Z)-2-butenedioate (1:1)

Database identifiers

CAS: 127906-02-9
PubChem CID: 6449752

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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