tert-butyl N-(2-sulfanylethyl)carbamate

• ChemBase ID: 151362
• Molecular Formular: C7H15NO2S
• Molecular Mass: 177.2645
• Monoisotopic Mass: 177.08234973
• SMILES: CC(C)(C)OC(=O)NCCS
• Canonical SMILES: SCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C7H15NO2S/c1-7(2,3)10-6(9)8-4-5-11/h11H,4-5H2,1-3H3,(H,8,9)
• InChIKey: GSJJCZSHYJNRPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-sulfanylethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-sulfanylethyl)carbamate
• Synonyms: tert-Butyl N-(2-mercaptoethyl)carbamate; 2-(Boc-amino)ethanethiol; tert-butyl N-(2-sulfanylethyl)carbamate; N-(2-巯乙基)氨基甲酸叔丁酯; 2-(BOC-氨基)乙硫醇

Database IDs

• CAS Number: 67385-09-5
• MDL Number: MFCD00274335
• Beilstein Number: 2243173
• PubChem SID: 162245516; 24849276; 24869348
• PubChem CID: 3017761

CALCULATED PROPERTIES

• Acid pKa: 10.070652
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.2719876
• LogD (pH = 7.4): 1.271139
• Log P: 1.2719984
• Molar Refractivity: 47.2667 cm^3
• Polarizability: 18.598455 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68 °C/0.3 mmHg(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 1.049 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.474(lit.); n20/D 1.475
• Hydrophobicity(logP): 1.556

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (GC); 95%; 97%
• Grade: purum
• Linear Formula: HSCH2CH2NHCO2C(CH3)3

DETAILS

Sigma Aldrich - 458910

Packaging
5, 25 mL in glass bottle