2-(3a,4,5,6,7,7a-hexahydro-1H-1,3-benzodiazol-2-ylsulfanyl)acetic acid hydrochloride

• ChemBase ID: 14941
• Molecular Formular: C9H15ClN2O2S
• Molecular Mass: 250.7456
• Monoisotopic Mass: 250.05427641
• SMILES: C12C(N=C(N1)SCC(=O)O)CCCC2.Cl
• Canonical SMILES: OC(=O)CSC1=NC2C(N1)CCCC2.Cl
• InChI: InChI=1S/C9H14N2O2S.ClH/c12-8(13)5-14-9-10-6-3-1-2-4-7(6)11-9;/h6-7H,1-5H2,(H,10,11)(H,12,13);1H
• InChIKey: QRWWNGKAEAPMKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3a,4,5,6,7,7a-hexahydro-1H-1,3-benzodiazol-2-ylsulfanyl)acetic acid hydrochloride
• IUPAC Traditional name: (3a,4,5,6,7,7a-hexahydro-1H-1,3-benzodiazol-2-ylsulfanyl)acetic acid hydrochloride
• Synonyms: (3a,4,5,6,7,7a-Hexahydro-1H-benzoimidazol-2-ylsulfanyl)-acetic acid hydrochloride

Database IDs

• MDL Number: MFCD06800793
• PubChem SID: 160978248
• PubChem CID: 45074905

CALCULATED PROPERTIES

• Acid pKa: 3.7856097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32720727
• LogD (pH = 7.4): -0.44355917
• Log P: -0.32643655
• Molar Refractivity: 54.5823 cm^3
• Polarizability: 21.36365 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false