(3S)-3-hydroxy-3-methyl-5-oxo-5-sulfanylpentanoic acid

C6H10O4S — CID 54669581

IUPAC(3S)-3-hydroxy-3-methyl-5-oxo-5-sulfanylpentanoic acid
SMILESC[C@](O)(CC(=O)O)CC(=O)S
InChIInChI=1S/C6H10O4S/c1-6(10,2-4(7)8)3-5(9)11/h10H,2-3H2,1H3,(H,7,8)(H,9,11)/t6-/m0/s1
InChIKeyLPNCDRLPLOWULK-LURJTMIESA-N
MW178.21 g/mol
LogP0.06
Rot. Bonds4

About (3S)-3-hydroxy-3-methyl-5-oxo-5-sulfanylpentanoic acid

(3S)-3-hydroxy-3-methyl-5-oxo-5-sulfanylpentanoic acid (PubChem CID 54669581) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-methyl-5-oxo-5-sulfanylpentanoic acid.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-methyl-5-oxo-5-sulfanylpentanoic acid
PubChem CID54669581
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name(3S)-3-hydroxy-3-methyl-5-oxo-5-sulfanylpentanoic acid
SMILESC[C@](O)(CC(=O)O)CC(=O)S
InChIInChI=1S/C6H10O4S/c1-6(10,2-4(7)8)3-5(9)11/h10H,2-3H2,1H3,(H,7,8)(H,9,11)/t6-/m0/s1
InChIKeyLPNCDRLPLOWULK-LURJTMIESA-N
XLogP0.06
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-3-iodobutanoic acid
CID 174497141
3-hydroxy-3-(trideuteriomethyl)pentanedioic acid
CID 15558722
3,3-dimethyl-4-oxo-4-sulfanylbutanoic acid
CID 141341505
CID 174276018
CID 174276018
3,5-dihydroxy-3-methylpentanoic acid;ethene
CID 174870453
acetic acid;3,5-dihydroxy-3-methylpentanoic acid
CID 175134746
(3S)-3,5-dihydroxy-3-methyl-5-phosphanylpentanoic acid
CID 174815792
3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid
CID 169324245
benzene;3-hydroxy-3-methylbutanoic acid
CID 67584950
ethanethioic S-acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174953632
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
3,3-dimethylbutanoic acid;yttrium
CID 59798482

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-methyl-5-oxo-5-sulfanylpentanoic acid?
The IUPAC name of (3S)-3-hydroxy-3-methyl-5-oxo-5-sulfanylpentanoic acid (CID 54669581) is (3S)-3-hydroxy-3-methyl-5-oxo-5-sulfanylpentanoic acid.
What is the SMILES notation for (3S)-3-hydroxy-3-methyl-5-oxo-5-sulfanylpentanoic acid?
The canonical SMILES for (3S)-3-hydroxy-3-methyl-5-oxo-5-sulfanylpentanoic acid is C[C@](O)(CC(=O)O)CC(=O)S.
What is the InChIKey of (3S)-3-hydroxy-3-methyl-5-oxo-5-sulfanylpentanoic acid?
The InChIKey is LPNCDRLPLOWULK-LURJTMIESA-N. The full InChI is InChI=1S/C6H10O4S/c1-6(10,2-4(7)8)3-5(9)11/h10H,2-3H2,1H3,(H,7,8)(H,9,11)/t6-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-methyl-5-oxo-5-sulfanylpentanoic acid?
(3S)-3-hydroxy-3-methyl-5-oxo-5-sulfanylpentanoic acid has a molecular weight of 178.21 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-methyl-5-oxo-5-sulfanylpentanoic acid is sourced from PubChem (CID 54669581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).