2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.

Alpha-hydrogen aldehydes

Organic compounds

Organooxygen compounds

Carbonyl compounds

Aldehydes

Calculated Property

kind Value Source
logP 1.64 ALOGPS
logS -2.1 ALOGPS
Water Solubility 1.29e+00 g/l ALOGPS
logP 0.8 ChemAxon
IUPAC Name 3-[(3-sulfanylpropanoyl)sulfanyl]propanal ChemAxon
Traditional IUPAC Name 3-[(3-sulfanylpropanoyl)sulfanyl]propanal ChemAxon
Molecular Weight 178.272 ChemAxon
Monoisotopic Weight 178.012220944 ChemAxon
SMILES SCCC(=O)SCCC=O ChemAxon
Molecular Formula C6H10O2S2 ChemAxon
InChI InChI=1S/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2 ChemAxon
InChIKey InChIKey=LHLHVBHXBHTTIV-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 34.14 ChemAxon
Refractivity 46.05 ChemAxon
Polarizability 18.35 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 10.13 ChemAxon
pKa (strongest basic) -6 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 0 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Beta-lactamase IMP-1 : in Serratia marcescens