5-ethylsulfanyl-3-hydroxyhexanoate

C8H15O3S- — CID 18959782

IUPAC5-ethylsulfanyl-3-hydroxyhexanoate
SMILESCCSC(C)CC(O)CC(=O)[O-]
InChIInChI=1S/C8H16O3S/c1-3-12-6(2)4-7(9)5-8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)/p-1
InChIKeyIRQMXAIFOFJKDK-UHFFFAOYSA-M
MW191.27 g/mol
LogP0.02
Rot. Bonds6

About 5-ethylsulfanyl-3-hydroxyhexanoate

5-ethylsulfanyl-3-hydroxyhexanoate (PubChem CID 18959782) has the molecular formula C8H15O3S- and a molecular weight of 191.27 g/mol. Its IUPAC name is 5-ethylsulfanyl-3-hydroxyhexanoate.

Molecular Properties

Compound Name5-ethylsulfanyl-3-hydroxyhexanoate
PubChem CID18959782
Molecular FormulaC8H15O3S-
Molecular Weight191.27 g/mol
Exact Mass191.07
IUPAC Name5-ethylsulfanyl-3-hydroxyhexanoate
SMILESCCSC(C)CC(O)CC(=O)[O-]
InChIInChI=1S/C8H16O3S/c1-3-12-6(2)4-7(9)5-8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)/p-1
InChIKeyIRQMXAIFOFJKDK-UHFFFAOYSA-M
XLogP0.02
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-ethylsulfanyl-3-hydroxyhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-hydroxy-5-(methylsulfanyl)pentanoic acid
CID 92176584
(3R)-3-hydroxy-5-(methylsulfanyl)pentanoic acid
CID 94425366
ethyl (2R,3S)-3-hydroxythiane-2-carboxylate
CID 11789997
(+)-3-Hydroxytetrahydrothiophene-2-carboxylic acid
CID 9543414
6-Acetylthio-3-hydroxyhexanoic acid
CID 89709423
5-Dimethylsulfonio 3-hydroxypentanoate
CID 73835984
(2S,3R)-3-hydroxy-2-prop-2-enylsulfanylhexanoic acid
CID 135056987
methyl (2S,3R)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 21673938
methyl (2S,3S)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 21673939
2-Fluoro-3-hydroxy-5-methylsulfanylpentanoic acid
CID 79366625
methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 102533422
Ethyl 2,2-difluoro-3-hydroxy-6-methylsulfanylhexanoate
CID 103090347

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-3-hydroxyhexanoate?
The IUPAC name of 5-ethylsulfanyl-3-hydroxyhexanoate (CID 18959782) is 5-ethylsulfanyl-3-hydroxyhexanoate.
What is the SMILES notation for 5-ethylsulfanyl-3-hydroxyhexanoate?
The canonical SMILES for 5-ethylsulfanyl-3-hydroxyhexanoate is CCSC(C)CC(O)CC(=O)[O-].
What is the InChIKey of 5-ethylsulfanyl-3-hydroxyhexanoate?
The InChIKey is IRQMXAIFOFJKDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O3S/c1-3-12-6(2)4-7(9)5-8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)/p-1.
What are the key properties of 5-ethylsulfanyl-3-hydroxyhexanoate?
5-ethylsulfanyl-3-hydroxyhexanoate has a molecular weight of 191.27 g/mol, XLogP of 0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-3-hydroxyhexanoate is sourced from PubChem (CID 18959782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).