(E)-2-aminoethene-1-thiol

• ChemBase ID: 1735
• Molecular Formular: C2H5NS
• Molecular Mass: 75.1328
• Monoisotopic Mass: 75.01427017
• SMILES: N/C=C/S
• Canonical SMILES: N/C=C/S
• InChI: InChI=1S/C2H5NS/c3-1-2-4/h1-2,4H,3H2/b2-1+
• InChIKey: JLZMZFJVTNYDOT-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-2-aminoethene-1-thiol
• IUPAC Traditional name: C2H5NS
• Synonyms: 2-Thioethenamine

Database IDs

• PubChem SID: 46505182; 160965191
• PubChem CID: 5806800

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.687692
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.6877185
• LogD (pH = 7.4): -0.28429705
• Log P: -0.27438754
• Molar Refractivity: 21.8091 cm^3
• Polarizability: 8.375259 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.26
• LOG S: -0.63
• Solubility (Water): 1.77e+01 g/l

DETAILS

DrugBank - DB01968

Drug information: experimental