tert-butyl 3-carbamothioylpyrrolidine-1-carboxylate

• ChemBase ID: 15476
• Molecular Formular: C10H18N2O2S
• Molecular Mass: 230.32712
• Monoisotopic Mass: 230.10889883
• SMILES: C1CN(CC1C(=S)N)C(=O)OC(C)(C)C
• Canonical SMILES: NC(=S)C1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O2S/c1-10(2,3)14-9(13)12-5-4-7(6-12)8(11)15/h7H,4-6H2,1-3H3,(H2,11,15)
• InChIKey: FKLPAGOTHFVRLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-carbamothioylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-carbamothioylpyrrolidine-1-carboxylate
• Synonyms: 3-Thiocarbamoyl-pyrrolidine-1-carboxylic acid tert-butyl ester; 3-Thiocarbamoyl-pyrrolidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 122684-35-9
• MDL Number: MFCD03791259
• PubChem SID: 160978783
• PubChem CID: 5098610

CALCULATED PROPERTIES

• Acid pKa: 12.456108
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.957691
• LogD (pH = 7.4): 0.9576944
• Log P: 0.957691
• Molar Refractivity: 63.1285 cm^3
• Polarizability: 24.892633 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H18N2O2S

DETAILS

Sigma Aldrich - ADE000052

Other Notes
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