tert-butyl N-(1,1-dioxo-1$l^{6}-thian-4-yl)carbamate

• ChemBase ID: 65335
• Molecular Formular: C10H19NO4S
• Molecular Mass: 249.32716
• Monoisotopic Mass: 249.10347909
• SMILES: C1C(CCS(=O)(=O)C1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C10H19NO4S/c1-10(2,3)15-9(12)11-8-4-6-16(13,14)7-5-8/h8H,4-7H2,1-3H3,(H,11,12)
• InChIKey: XKAPOJQKLRKFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1,1-dioxo-1$l^{6}-thian-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1,1-dioxo-1$l^{6}-thian-4-yl)carbamate
• Synonyms: tert-Butyl N-(1,1-dioxothian-4-yl)carbamate

Database IDs

• CAS Number: 595597-01-6
• MDL Number: MFCD18839237
• PubChem SID: 162031074
• PubChem CID: 56776984

CALCULATED PROPERTIES

• Acid pKa: 14.520458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29331812
• LogD (pH = 7.4): -0.29331815
• Log P: -0.29331812
• Molar Refractivity: 60.6218 cm^3
• Polarizability: 24.584335 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false