chempirical

1,4-Butanediol bis(3-mercaptopropionate)

C10H22O6S2CAS 92140-97-1302.40 g/mol

Open in Covalent MOL file
OHHOHSOOHHSOOH
AlcoholCarboxylic acidThiol

Properties

Molecular formula
C10H22O6S2
Molar mass
302.40 g/mol
Exact mass
302.0858 Da
logP
0.53Crippen estimate
Polar surface area
115.1 Ų
H-bond donors / acceptors
6 / 6
Rotatable bonds
7

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
92140-97-1
SMILES
C(CCO)CO.C(CS)C(=O)O.C(CS)C(=O)O
InChIKey
YFYVOEBPDNSSIB-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O2.2C3H6O2S/c5-3-1-2-4-6;2*4-3(5)1-2-6/h5-6H,1-4H2;2*6H,1-2H2,(H,4,5)

Weigh it out

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Work with 1,4-Butanediol bis(3-mercaptopropionate)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Mercaptopropionic acid107-96-074 % similar Polybutylene succinate25777-14-471 % similar 10-Hydroxydecanoic acid1679-53-465 % similar 11-Hydroxyundecanoic acid3669-80-565 % similar 9-Hydroxynonanoic acid3788-56-565 % similar 15-Hydroxypentadecanoic acid4617-33-865 % similar 12-Hydroxydodecanoic acid505-95-365 % similar Juniperic acid506-13-865 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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