trimethyl(2-sulfanylethyl)azanium

• ChemBase ID: 1573
• Molecular Formular: C5H14NS+
• Molecular Mass: 120.23636
• Monoisotopic Mass: 120.08469545
• SMILES: C[N+](C)(C)CCS
• Canonical SMILES: SCC[N+](C)(C)C
• InChI: InChI=1S/C5H13NS/c1-6(2,3)4-5-7/h4-5H2,1-3H3/p+1
• InChIKey: VFUGTBZQGUVGEX-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl(2-sulfanylethyl)azanium
• IUPAC Traditional name: trimethyl(2-sulfanylethyl)azanium
• Synonyms: 2-(Trimethylammonium)Ethyl Thiol

Database IDs

• PubChem SID: 46508271; 160965030
• PubChem CID: 37851

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.704726
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -3.5369763
• LogD (pH = 7.4): -2.7459264
• Log P: -3.5668073
• Molar Refractivity: 48.3766 cm^3
• Polarizability: 14.466145 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -3.15
• LOG S: -3.48
• Solubility (Water): 5.11e-02 g/l

DETAILS

DrugBank - DB01803

Drug information: experimental