1,3,4-thiadiazolidine-2,5-dithione

• ChemBase ID: 109716
• Molecular Formular: C2H2N2S3
• Molecular Mass: 150.24568
• Monoisotopic Mass: 149.93801107
• SMILES: S=c1[nH][nH]c(=S)s1
• Canonical SMILES: S=c1[nH][nH]c(=S)s1
• InChI: InChI=1S/C2H2N2S3/c5-1-3-4-2(6)7-1/h(H,3,5)(H,4,6)
• InChIKey: BIGYLAKFCGVRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,4-thiadiazolidine-2,5-dithione
• IUPAC Traditional name: 1,3,4-thiadiazolidine-2,5-dithione
• Synonyms: BISMUTH THIOL I

Database IDs

• CAS Number: 1072-71-5
• EC Number: 214-014-1
• PubChem SID: 162095545
• PubChem CID: 2723630

CALCULATED PROPERTIES

• Acid pKa: 5.834095
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.5412776
• LogD (pH = 7.4): 0.8222847
• Log P: 1.6842632
• Molar Refractivity: 40.2605 cm^3
• Polarizability: 15.950763 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XI3850000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:38-43-52/53
• Safety Statements: S:61-36/37

DETAILS

MP Biomedicals - 05212313

MP Biomedicals Rare Chemical collection