4-(methylsulfanyl)-2-(1H-1,2,3,4-tetrazol-1-yl)butanoic acid

• ChemBase ID: 18637
• Molecular Formular: C6H10N4O2S
• Molecular Mass: 202.2342
• Monoisotopic Mass: 202.05244658
• SMILES: n1(nnnc1)C(C(=O)O)CCSC
• Canonical SMILES: CSCCC(n1cnnn1)C(=O)O
• InChI: InChI=1S/C6H10N4O2S/c1-13-3-2-5(6(11)12)10-4-7-8-9-10/h4-5H,2-3H2,1H3,(H,11,12)
• InChIKey: AZCSQHICDPMUDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-2-(1H-1,2,3,4-tetrazol-1-yl)butanoic acid
• IUPAC Traditional name: 4-(methylsulfanyl)-2-(1,2,3,4-tetrazol-1-yl)butanoic acid
• Synonyms: 4-Methylsulfanyl-2-tetrazol-1-yl-butyric acid

Database IDs

• MDL Number: MFCD08144091
• PubChem SID: 160981944
• PubChem CID: 6484160

CALCULATED PROPERTIES

• Acid pKa: 3.4481635
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9905779
• LogD (pH = 7.4): -3.3393455
• Log P: 0.050887633
• Molar Refractivity: 61.2018 cm^3
• Polarizability: 18.326818 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false