3-[(3-sulfanylpropanoyl)sulfanyl]propanal

• ChemBase ID: 4298
• Molecular Formular: C6H10O2S2
• Molecular Mass: 178.2724
• Monoisotopic Mass: 178.01222156
• SMILES: SCCC(=O)SCCC=O
• Canonical SMILES: SCCC(=O)SCCC=O
• InChI: InChI=1S/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2
• InChIKey: LHLHVBHXBHTTIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-sulfanylpropanoyl)sulfanyl]propanal
• IUPAC Traditional name: 3-[(3-sulfanylpropanoyl)sulfanyl]propanal
• Synonyms: 2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE

Database IDs

• PubChem SID: 160967730; 46506358
• PubChem CID: 5289079

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.126514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8009042
• LogD (pH = 7.4): 0.80015796
• Log P: 0.80091375
• Molar Refractivity: 46.0465 cm^3
• Polarizability: 18.107311 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.64
• LOG S: -2.14
• Solubility (Water): 1.29e+00 g/l

DETAILS

DrugBank - DB04749

Drug information: experimental