2,3-bis[(2-sulfanylethyl)sulfanyl]propane-1-thiol

• ChemBase ID: 866348
• Molecular Formular: C7H16S5
• Molecular Mass: 260.52694
• Monoisotopic Mass: 259.98555551
• SMILES: SCCSCC(CS)SCCS
• Canonical SMILES: SCCSCC(SCCS)CS
• InChI: InChI=1S/C7H16S5/c8-1-3-11-6-7(5-10)12-4-2-9/h7-10H,1-6H2
• InChIKey: CEUQYYYUSUCFKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis[(2-sulfanylethyl)sulfanyl]propane-1-thiol
• IUPAC Traditional name: 2,3-bis[(2-sulfanylethyl)sulfanyl]propane-1-thiol
• Synonyms: 4-MercaptoMethyl-3,6-dithia-1,8-octanedithiol; 2,3 - 二硫代(2 - 巯基)-1 - 丙烷硫醇

Database IDs

• CAS Number: 131538-00-6

CALCULATED PROPERTIES

• Acid pKa: 9.621842
• H Acceptors: 0
• H Donor: 3
• LogD (pH = 5.5): 2.3725338
• LogD (pH = 7.4): 2.3701484
• Log P: 2.3725643
• Molar Refractivity: 73.7495 cm^3
• Polarizability: 28.916883 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true