4-(aminomethyl)thian-4-ol

• ChemBase ID: 277254
• Molecular Formular: C6H13NOS
• Molecular Mass: 147.23852
• Monoisotopic Mass: 147.07178504
• SMILES: C1(CCSCC1)(O)CN
• Canonical SMILES: NCC1(O)CCSCC1
• InChI: InChI=1S/C6H13NOS/c7-5-6(8)1-3-9-4-2-6/h8H,1-5,7H2
• InChIKey: MDACFHKAMLKPSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)thian-4-ol
• IUPAC Traditional name: 4-(aminomethyl)thian-4-ol
• Synonyms: 4-(aminomethyl)thian-4-ol; 4-(aminomethyl)tetrahydro-2H-thiopyran-4-ol

Database IDs

• CAS Number: 879514-92-8
• MDL Number: MFCD11040538
• PubChem SID: 164333164
• PubChem CID: 45934288

CALCULATED PROPERTIES

• Acid pKa: 14.374615
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.539495
• LogD (pH = 7.4): -2.7156901
• Log P: -0.53913194
• Molar Refractivity: 40.5538 cm^3
• Polarizability: 16.259716 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): -0.623

Product Information

• Purity: 95%; 98%