6-aminohexane-1-thiol hydrochloride

• ChemBase ID: 144231
• Molecular Formular: C6H16ClNS
• Molecular Mass: 169.71594
• Monoisotopic Mass: 169.0691982
• SMILES: C(CCCS)CCN.Cl
• Canonical SMILES: NCCCCCCS.Cl
• InChI: InChI=1S/C6H15NS.ClH/c7-5-3-1-2-4-6-8;/h8H,1-7H2;1H
• InChIKey: BFCMUBZJTPADOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-aminohexane-1-thiol hydrochloride
• IUPAC Traditional name: 6-aminohexane-1-thiol hydrochloride
• Synonyms: 6-Mercaptohexylamine hydrochloride; 6-Amino-1-hexanethiol hydrochloride

Database IDs

• CAS Number: 31098-40-5
• MDL Number: MFCD18910700
• PubChem SID: 162238447
• PubChem CID: 22274759

CALCULATED PROPERTIES

• Acid pKa: 9.902124
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.6121775
• LogD (pH = 7.4): -0.97968006
• Log P: 1.0995932
• Molar Refractivity: 40.9517 cm^3
• Polarizability: 16.380589 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-130 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C6H15NS · HCl

DETAILS

Sigma Aldrich - 733679

Packaging
500 mg in glass bottle