(2S,3R)-3-hydroxy-2-prop-2-enylsulfanylhexanoic acid

C9H16O3S — CID 135056987

IUPAC(2S,3R)-3-hydroxy-2-prop-2-enylsulfanylhexanoic acid
SMILESC=CCS[C@H](C(=O)O)[C@H](O)CCC
InChIInChI=1S/C9H16O3S/c1-3-5-7(10)8(9(11)12)13-6-4-2/h4,7-8,10H,2-3,5-6H2,1H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyRXGSGHNPMRXLNA-SFYZADRCSA-N
MW204.29 g/mol
LogP1.52
Rot. Bonds7

About (2S,3R)-3-hydroxy-2-prop-2-enylsulfanylhexanoic acid

(2S,3R)-3-hydroxy-2-prop-2-enylsulfanylhexanoic acid (PubChem CID 135056987) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-prop-2-enylsulfanylhexanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-prop-2-enylsulfanylhexanoic acid
PubChem CID135056987
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name(2S,3R)-3-hydroxy-2-prop-2-enylsulfanylhexanoic acid
SMILESC=CCS[C@H](C(=O)O)[C@H](O)CCC
InChIInChI=1S/C9H16O3S/c1-3-5-7(10)8(9(11)12)13-6-4-2/h4,7-8,10H,2-3,5-6H2,1H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyRXGSGHNPMRXLNA-SFYZADRCSA-N
XLogP1.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3R)-3-hydroxy-2-prop-2-enylsulfanylhexanoic acid 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

6-Acetylthio-3-hydroxyhexanoic acid
CID 89709423
(2S,3R)-2-hydroxy-3-prop-2-enylsulfanylhexanoic acid
CID 135007188
(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylsulfanylpentanoic acid
CID 135057044
5-Ethylsulfanyl-3-hydroxyhexanoic acid
CID 18959783
2-Prop-2-enylsulfanylhexanoic acid
CID 56844160
3-Hydroxy-6-propylsulfanylhexanoic acid
CID 78063013
3-Oxo-4-prop-2-enylsulfanylhexanoic acid
CID 88698445
(3R)-6-acetylsulfanyl-3-hydroxyhexanoic acid
CID 89709422
5-Ethylsulfanyl-3-hydroxyhexanoate
CID 18959782
(3R)-3-Hydroxy-6-(propylsulfanyl)hexanoic acid
CID 71362295

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-prop-2-enylsulfanylhexanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-prop-2-enylsulfanylhexanoic acid (CID 135056987) is (2S,3R)-3-hydroxy-2-prop-2-enylsulfanylhexanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-prop-2-enylsulfanylhexanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-prop-2-enylsulfanylhexanoic acid is C=CCS[C@H](C(=O)O)[C@H](O)CCC.
What is the InChIKey of (2S,3R)-3-hydroxy-2-prop-2-enylsulfanylhexanoic acid?
The InChIKey is RXGSGHNPMRXLNA-SFYZADRCSA-N. The full InChI is InChI=1S/C9H16O3S/c1-3-5-7(10)8(9(11)12)13-6-4-2/h4,7-8,10H,2-3,5-6H2,1H3,(H,11,12)/t7-,8+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-prop-2-enylsulfanylhexanoic acid?
(2S,3R)-3-hydroxy-2-prop-2-enylsulfanylhexanoic acid has a molecular weight of 204.29 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-prop-2-enylsulfanylhexanoic acid is sourced from PubChem (CID 135056987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).