dichloro-3H-1,2-dithiole-3-thione

• ChemBase ID: 37504
• Molecular Formular: C3Cl2S3
• Molecular Mass: 203.1331
• Monoisotopic Mass: 201.85391836
• SMILES: c1(c(ssc1=S)Cl)Cl
• Canonical SMILES: Clc1ssc(=S)c1Cl
• InChI: InChI=1S/C3Cl2S3/c4-1-2(5)7-8-3(1)6
• InChIKey: YFFQMIVUPGFPBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro-3H-1,2-dithiole-3-thione
• IUPAC Traditional name: dichloro-1,2-dithiole-3-thione
• Synonyms: 4,5-Dichloro-3H-1,2-dithiole-3-thione

Database IDs

• MDL Number: MFCD03910134
• PubChem SID: 161000811
• PubChem CID: 11264148

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8507478
• LogD (pH = 7.4): 3.8507478
• Log P: 3.8507478
• Molar Refractivity: 56.8983 cm^3
• Polarizability: 18.664211 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false