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

C9H16O3S — CID 135007188

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

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

(2S,3R)-2-hydroxy-3-prop-2-enylsulfanylhexanoic acid (PubChem CID 135007188) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is (2S,3R)-2-hydroxy-3-prop-2-enylsulfanylhexanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-hydroxy-3-prop-2-enylsulfanylhexanoic acid
PubChem CID135007188
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name(2S,3R)-2-hydroxy-3-prop-2-enylsulfanylhexanoic acid
SMILESC=CCS[C@H](CCC)[C@@H](O)C(=O)O
InChIInChI=1S/C9H16O3S/c1-3-5-7(13-6-4-2)8(10)9(11)12/h4,7-8,10H,2-3,5-6H2,1H3,(H,11,12)/t7-,8-/m1/s1
InChIKeyMMFVMEOYRDFSOI-HTQZYQBOSA-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'}

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Related Compounds

(2S,3R)-3-hydroxy-2-prop-2-enylsulfanylhexanoic acid
CID 135056987
2-Hydroxy-6-propylsulfanylhexanoic acid
CID 87148018
6-Ethylsulfanyl-2-hydroxyhexanoic acid
CID 87148275

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-hydroxy-3-prop-2-enylsulfanylhexanoic acid?
The IUPAC name of (2S,3R)-2-hydroxy-3-prop-2-enylsulfanylhexanoic acid (CID 135007188) is (2S,3R)-2-hydroxy-3-prop-2-enylsulfanylhexanoic acid.
What is the SMILES notation for (2S,3R)-2-hydroxy-3-prop-2-enylsulfanylhexanoic acid?
The canonical SMILES for (2S,3R)-2-hydroxy-3-prop-2-enylsulfanylhexanoic acid is C=CCS[C@H](CCC)[C@@H](O)C(=O)O.
What is the InChIKey of (2S,3R)-2-hydroxy-3-prop-2-enylsulfanylhexanoic acid?
The InChIKey is MMFVMEOYRDFSOI-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H16O3S/c1-3-5-7(13-6-4-2)8(10)9(11)12/h4,7-8,10H,2-3,5-6H2,1H3,(H,11,12)/t7-,8-/m1/s1.
What are the key properties of (2S,3R)-2-hydroxy-3-prop-2-enylsulfanylhexanoic acid?
(2S,3R)-2-hydroxy-3-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)-2-hydroxy-3-prop-2-enylsulfanylhexanoic acid is sourced from PubChem (CID 135007188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).