azepane-2-thione

• ChemBase ID: 150553
• Molecular Formular: C6H11NS
• Molecular Mass: 129.22324
• Monoisotopic Mass: 129.06122036
• SMILES: C1CCC(=S)NCC1
• Canonical SMILES: S=C1CCCCCN1
• InChI: InChI=1S/C6H11NS/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
• InChIKey: APLHDUWNMGJBFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azepane-2-thione
• IUPAC Traditional name: 2-azacycloheptanthione
• Synonyms: 2-Thioxohexamethyleneimine; ω-Thiocaprolactam; 2-硫酮基环已亚胺; ω-硫代己内酰胺

Database IDs

• CAS Number: 7203-96-5
• EC Number: 230-572-9
• MDL Number: MFCD00006937
• PubChem SID: 162244714
• PubChem CID: 3003736

CALCULATED PROPERTIES

• Acid pKa: 12.511378
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.1993558
• LogD (pH = 7.4): 1.1993529
• Log P: 1.1993976
• Molar Refractivity: 39.4508 cm^3
• Polarizability: 15.642052 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: CM3370000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H11NS