[(2,4-dimethyl-1,3-dithiolan-2-yl)methylidene]amino N-methylcarbamate

• ChemBase ID: 129922
• Molecular Formular: C8H14N2O2S2
• Molecular Mass: 234.33896
• Monoisotopic Mass: 234.0496697
• SMILES: O=C(O/N=C/C1(SCC(S1)C)C)NC
• Canonical SMILES: CNC(=O)O/N=C/C1(C)SCC(S1)C
• InChI: InChI=1S/C8H14N2O2S2/c1-6-4-13-8(2,14-6)5-10-12-7(11)9-3/h5-6H,4H2,1-3H3,(H,9,11)
• InChIKey: GHFMMRFMDHDOBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,4-dimethyl-1,3-dithiolan-2-yl)methylidene]amino N-methylcarbamate
• IUPAC Traditional name: [(2,4-dimethyl-1,3-dithiolan-2-yl)methylidene]amino N-methylcarbamate
• Synonyms: Tirpate

Database IDs

• CAS Number: 26419-73-8
• PubChem SID: 162224208
• PubChem CID: 9555555; 33507
• Chemspider ID: 30916
• Wikipedia Title: Tirpate

CALCULATED PROPERTIES

• Acid pKa: 14.135084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5929937
• LogD (pH = 7.4): 1.5930105
• Log P: 1.5930108
• Molar Refractivity: 60.5534 cm^3
• Polarizability: 23.546228 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true