(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylsulfanylpentanoic acid

C9H16O3S — CID 135057044

IUPAC(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylsulfanylpentanoic acid
SMILESC=CCS[C@](C)(C(=O)O)[C@H](O)CC
InChIInChI=1S/C9H16O3S/c1-4-6-13-9(3,8(11)12)7(10)5-2/h4,7,10H,1,5-6H2,2-3H3,(H,11,12)/t7-,9+/m1/s1
InChIKeyCGMQRZKRHUNWNZ-APPZFPTMSA-N
MW204.29 g/mol
LogP1.52
Rot. Bonds6

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

(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylsulfanylpentanoic acid (PubChem CID 135057044) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylsulfanylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylsulfanylpentanoic acid
PubChem CID135057044
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylsulfanylpentanoic acid
SMILESC=CCS[C@](C)(C(=O)O)[C@H](O)CC
InChIInChI=1S/C9H16O3S/c1-4-6-13-9(3,8(11)12)7(10)5-2/h4,7,10H,1,5-6H2,2-3H3,(H,11,12)/t7-,9+/m1/s1
InChIKeyCGMQRZKRHUNWNZ-APPZFPTMSA-N
XLogP1.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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
Methyl 5-ethylsulfanyl-3-hydroxy-2-methylpentanoate
CID 116505030
5-Ethylsulfanyl-3-hydroxy-2-methylpentanoic acid
CID 116505038
5-Ethylsulfanyl-3-hydroxy-2,2-dimethylpentanoic acid
CID 116505042

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylsulfanylpentanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylsulfanylpentanoic acid (CID 135057044) is (2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylsulfanylpentanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylsulfanylpentanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylsulfanylpentanoic acid is C=CCS[C@](C)(C(=O)O)[C@H](O)CC.
What is the InChIKey of (2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylsulfanylpentanoic acid?
The InChIKey is CGMQRZKRHUNWNZ-APPZFPTMSA-N. The full InChI is InChI=1S/C9H16O3S/c1-4-6-13-9(3,8(11)12)7(10)5-2/h4,7,10H,1,5-6H2,2-3H3,(H,11,12)/t7-,9+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylsulfanylpentanoic acid?
(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylsulfanylpentanoic acid has a molecular weight of 204.29 g/mol, XLogP of 1.52, 6 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-methyl-2-prop-2-enylsulfanylpentanoic acid is sourced from PubChem (CID 135057044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).