{[(methylsulfanyl)methanethioyl]amino}(propan-2-ylidene)amine

• ChemBase ID: 138265
• Molecular Formular: C5H10N2S2
• Molecular Mass: 162.2763
• Monoisotopic Mass: 162.02854033
• SMILES: CC(=NNC(=S)SC)C
• Canonical SMILES: CSC(=S)NN=C(C)C
• InChI: InChI=1S/C5H10N2S2/c1-4(2)6-7-5(8)9-3/h1-3H3,(H,7,8)
• InChIKey: MKPQGXBEOHAILQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(methylsulfanyl)methanethioyl]amino}(propan-2-ylidene)amine
• IUPAC Traditional name: {[(methylsulfanyl)methanethioyl]amino}(propan-2-ylidene)amine
• Synonyms: Methyl 2-(1-methylethylidene)hydrazinecarbodithioate; 2-(1-甲基亚乙基)肼基二硫代甲酸甲酯

Database IDs

• CAS Number: 27268-57-1
• MDL Number: MFCD00134249
• PubChem SID: 162232522
• PubChem CID: 3366482

CALCULATED PROPERTIES

• Acid pKa: 13.105056
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7919029
• LogD (pH = 7.4): 1.793264
• Log P: 1.7932822
• Molar Refractivity: 47.028 cm^3
• Polarizability: 18.340849 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 22-26-28-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C5H10N2S2

DETAILS

Sigma Aldrich - 362980

Application
Ligand for studying transmetalation reactions of tetranuclear copper complexes.1