2-(butylamino)ethane-1-thiol

• ChemBase ID: 145770
• Molecular Formular: C6H15NS
• Molecular Mass: 133.255
• Monoisotopic Mass: 133.09252049
• SMILES: CCCCNCCS
• Canonical SMILES: CCCCNCCS
• InChI: InChI=1S/C6H15NS/c1-2-3-4-7-5-6-8/h7-8H,2-6H2,1H3
• InChIKey: OUMFAUYLXGTBCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylamino)ethane-1-thiol
• IUPAC Traditional name: ethanethiol, 2-(butylamino)-
• Synonyms: 2-(Butylamino)ethanethiol; 2-(丁基氨基)乙硫醇

Database IDs

• CAS Number: 5842-00-2
• EC Number: 227-431-9
• MDL Number: MFCD00004888
• PubChem SID: 162239972; 24892109
• PubChem CID: 1520

CALCULATED PROPERTIES

• Acid pKa: 9.118222
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.5958941
• LogD (pH = 7.4): -0.33616748
• Log P: 1.2934769
• Molar Refractivity: 41.0419 cm^3
• Polarizability: 16.381021 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112-115 °C/10 mmHg(lit.)
• Flash Point: 163.4 °F; 73 °C
• Density: 0.901 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4711(lit.)

Safety Information

• RTECS: KJ0339000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)3NHCH2CH2SH

DETAILS

Sigma Aldrich - B89507

Packaging
10 g in glass bottle