1,2,5-dithiazepane hydrochloride

• ChemBase ID: 242317
• Molecular Formular: C4H10ClNS2
• Molecular Mass: 171.7119
• Monoisotopic Mass: 170.99431901
• SMILES: S1SCCNCC1.Cl
• Canonical SMILES: N1CCSSCC1.Cl
• InChI: InChI=1S/C4H9NS2.ClH/c1-3-6-7-4-2-5-1;/h5H,1-4H2;1H
• InChIKey: OBFIVQDWXKRXPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5-dithiazepane hydrochloride
• IUPAC Traditional name: 1,2,5-dithiazepane hydrochloride
• Synonyms: 1,2,5-dithiazepane hydrochloride

Database IDs

• MDL Number: MFCD21364925
• PubChem SID: 164298227
• PubChem CID: 71756989

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.8174055
• LogD (pH = 7.4): -1.5256486
• Log P: 0.30527592
• Molar Refractivity: 38.0678 cm^3
• Polarizability: 15.061637 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.196

Product Information

• Purity: 95%