(2S)-3-hydroxy-3-methyl-2-phenylsulfanylbutanoic acid

C11H14O3S — CID 124639034

IUPAC(2S)-3-hydroxy-3-methyl-2-phenylsulfanylbutanoic acid
SMILESCC(C)(O)[C@H](Sc1ccccc1)C(=O)O
InChIInChI=1S/C11H14O3S/c1-11(2,14)9(10(12)13)15-8-6-4-3-5-7-8/h3-7,9,14H,1-2H3,(H,12,13)/t9-/m1/s1
InChIKeyUAZMAHZWIUPCSL-SECBINFHSA-N
MW226.30 g/mol
LogP2.00
Rot. Bonds4

About (2S)-3-hydroxy-3-methyl-2-phenylsulfanylbutanoic acid

(2S)-3-hydroxy-3-methyl-2-phenylsulfanylbutanoic acid (PubChem CID 124639034) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is (2S)-3-hydroxy-3-methyl-2-phenylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-3-methyl-2-phenylsulfanylbutanoic acid
PubChem CID124639034
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name(2S)-3-hydroxy-3-methyl-2-phenylsulfanylbutanoic acid
SMILESCC(C)(O)[C@H](Sc1ccccc1)C(=O)O
InChIInChI=1S/C11H14O3S/c1-11(2,14)9(10(12)13)15-8-6-4-3-5-7-8/h3-7,9,14H,1-2H3,(H,12,13)/t9-/m1/s1
InChIKeyUAZMAHZWIUPCSL-SECBINFHSA-N
XLogP2.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-2-phenylsulfanylacetic acid
CID 69088951
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
1-(2-hydroxy-2-methyl-1-phenylsulfanylpropyl)cyclohexan-1-ol
CID 15445548
(2S)-N-tert-butyl-2-phenylsulfanylpropanamide
CID 875313
1-phenylsulfanylethyl 2,2-dimethylpropanoate
CID 14338626
(2R)-3-hydroxy-3-methyl-2-phenylbutanoic acid
CID 10559714
3-chloro-N-(4-chlorophenyl)-3-methyl-2-phenylsulfanylbutanamide
CID 4518827
4-[4,6-bis(3-hydroxy-3-methyl-2-phenylsulfanylbutyl)-1,3,5-triazin-2-yl]-2-methyl-3-phenylsulfanylbutan-2-ol
CID 11843361
(2S,3S)-2-methyl-3-phenyl-3-phenylsulfanylpropanoic acid
CID 95989478
(2S)-2-phenylsulfanylpropanoate
CID 7127744
1-methoxy-1-phenylsulfanylpropan-2-one
CID 12617819
2-methylsulfanyl-2-phenylsulfanylacetyl chloride
CID 134892922

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-3-methyl-2-phenylsulfanylbutanoic acid?
The IUPAC name of (2S)-3-hydroxy-3-methyl-2-phenylsulfanylbutanoic acid (CID 124639034) is (2S)-3-hydroxy-3-methyl-2-phenylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-3-methyl-2-phenylsulfanylbutanoic acid?
The canonical SMILES for (2S)-3-hydroxy-3-methyl-2-phenylsulfanylbutanoic acid is CC(C)(O)[C@H](Sc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-3-methyl-2-phenylsulfanylbutanoic acid?
The InChIKey is UAZMAHZWIUPCSL-SECBINFHSA-N. The full InChI is InChI=1S/C11H14O3S/c1-11(2,14)9(10(12)13)15-8-6-4-3-5-7-8/h3-7,9,14H,1-2H3,(H,12,13)/t9-/m1/s1.
What are the key properties of (2S)-3-hydroxy-3-methyl-2-phenylsulfanylbutanoic acid?
(2S)-3-hydroxy-3-methyl-2-phenylsulfanylbutanoic acid has a molecular weight of 226.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-3-methyl-2-phenylsulfanylbutanoic acid is sourced from PubChem (CID 124639034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).