(6R)-6-amino-1,4-thiazepan-5-one

• ChemBase ID: 64777
• Molecular Formular: C5H10N2OS
• Molecular Mass: 146.2107
• Monoisotopic Mass: 146.05138395
• SMILES: N1C(=O)[C@H](CSCC1)N
• Canonical SMILES: O=C1NCCSC[C@@H]1N
• InChI: InChI=1S/C5H10N2OS/c6-4-3-9-2-1-7-5(4)8/h4H,1-3,6H2,(H,7,8)/t4-/m0/s1
• InChIKey: NGIAYEBFKTVVQJ-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R)-6-amino-1,4-thiazepan-5-one
• IUPAC Traditional name: (6R)-6-amino-1,4-thiazepan-5-one
• Synonyms: (6R)-6-amino-1,4-thiazepan-5-one; (R)-6-Amino-1,4-thiazepan-5-one

Database IDs

• CAS Number: 92814-42-1
• MDL Number: MFCD10566767
• PubChem SID: 162030516
• PubChem CID: 25795029

CALCULATED PROPERTIES

• Acid pKa: 14.338851
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5926375
• LogD (pH = 7.4): -1.9014568
• Log P: -1.1576271
• Molar Refractivity: 37.8277 cm^3
• Polarizability: 15.026465 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.888

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%