2-Bromo-3-(N-acetylcystein-S-yl)hydroquinone

HCID 130861

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Basic information

CAS: 126190-04-3
Standard SMILES: CC(=O)N[C@@H](CSc1c(O)ccc(O)c1Br)C(=O)O
InChIKey: XTPAFFFLMUYJNU-LURJTMIESA-N
Molecular formula: C11H12BrNO5S
Average molar mass: 350.19 g/mol
Monoisotopic mass: 348.96196

Names & identifiers

Preferred name: 2-Bromo-3-(N-acetylcystein-S-yl)hydroquinone
IUPAC: (2R)-2-acetamido-3-(2-bromo-3,6-dihydroxyphenyl)sulfanylpropanoic acid
English name: 2-bromo-3-(N-acetylcystein-S-yl)hydroquinone
Molecular formula: C11H12BrNO5S
Molecular weight: 350.19

Names & synonyms

2-Bachq126190-04-32-Bromo-3-(N-acetylcystein-S-yl)hydroquinoneDTXSID00155100RefChem:85661DTXCID70775912-bromo-(N-acetylcystein-S-yl)hydroquinoneN-Acetyl-S-(2-bromo-3,6-dihydroxyphenyl)-L-cysteineL-Cysteine, N-acetyl-S-(2-bromo-3,6-dihydroxyphenyl)-(R)-2-Acetamido-3-((2-bromo-3,6-dihydroxyphenyl)thio)propanoic acid

Database identifiers

CAS: 126190-04-3
PubChem CID: 130861
DTXSID: DTXSID00155100
Nikkaji: J438.792I

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 132 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 343

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