(1E)-3-[(R)-prop-2-ene-1-sulfinyl]prop-1-ene-1-thiol

• ChemBase ID: 2606
• Molecular Formular: C6H10OS2
• Molecular Mass: 162.273
• Monoisotopic Mass: 162.01730694
• SMILES: S/C=C/C[S@](=O)CC=C
• Canonical SMILES: C=CC[S@@](=O)C/C=C/S
• InChI: InChI=1S/C6H10OS2/c1-2-5-9(7)6-3-4-8/h2-4,8H,1,5-6H2/b4-3+/t9-/m1/s1
• InChIKey: HSVQDVSVQIMRSS-CDAZIORVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-3-[(R)-prop-2-ene-1-sulfinyl]prop-1-ene-1-thiol
• IUPAC Traditional name: (1E)-3-[(R)-prop-2-ene-1-sulfinyl]prop-1-ene-1-thiol
• Synonyms: 3-(Prop-2-Ene-1-Sulfinyl)-Propene-1-Thiol

Database IDs

• PubChem SID: 160966055; 46505601
• PubChem CID: 9543424

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.355955
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2048482
• LogD (pH = 7.4): 0.16326728
• Log P: 0.20540935
• Molar Refractivity: 47.1933 cm^3
• Polarizability: 17.97858 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.02
• LOG S: -1.49
• Solubility (Water): 5.26e+00 g/l

DETAILS

DrugBank - DB02895

Drug information: experimental