2-(4-aminothian-4-yl)acetic acid

• ChemBase ID: 121021
• Molecular Formular: C7H13NO2S
• Molecular Mass: 175.24862
• Monoisotopic Mass: 175.06669966
• SMILES: C(C(=O)O)C1(N)CCSCC1
• Canonical SMILES: OC(=O)CC1(N)CCSCC1
• InChI: InChI=1S/C7H13NO2S/c8-7(5-6(9)10)1-3-11-4-2-7/h1-5,8H2,(H,9,10)
• InChIKey: AGEPUGUICFKKBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminothian-4-yl)acetic acid
• IUPAC Traditional name: (4-aminothian-4-yl)acetic acid
• Synonyms: 2-(4-aminotetrahydro-2H-thiopyran-4-yl)acetic acid

Database IDs

• PubChem SID: 162215374
• PubChem CID: 22758088

CALCULATED PROPERTIES

• Acid pKa: 4.0531225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4092152
• LogD (pH = 7.4): -2.396922
• Log P: -2.3970637
• Molar Refractivity: 45.0455 cm^3
• Polarizability: 18.017801 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds