2-methyl-3-phenyl-4-sulfanylbutanoic acid

C11H14O2S — CID 174651583

IUPAC2-methyl-3-phenyl-4-sulfanylbutanoic acid
SMILESCC(C(=O)O)C(CS)c1ccccc1
InChIInChI=1S/C11H14O2S/c1-8(11(12)13)10(7-14)9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,12,13)
InChIKeyJBZMSTXJDZDADU-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.42
Rot. Bonds4

About 2-methyl-3-phenyl-4-sulfanylbutanoic acid

2-methyl-3-phenyl-4-sulfanylbutanoic acid (PubChem CID 174651583) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-methyl-3-phenyl-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-methyl-3-phenyl-4-sulfanylbutanoic acid
PubChem CID174651583
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name2-methyl-3-phenyl-4-sulfanylbutanoic acid
SMILESCC(C(=O)O)C(CS)c1ccccc1
InChIInChI=1S/C11H14O2S/c1-8(11(12)13)10(7-14)9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,12,13)
InChIKeyJBZMSTXJDZDADU-UHFFFAOYSA-N
XLogP2.42
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-phenylbutanoic acid
CID 29759
4-methyl-3-phenylpentanoic acid
CID 3249521
2-phenyl-3-sulfanylbutanoic acid
CID 22460484
2,3-dimethyl-4-oxo-6-phenylheptanoic acid
CID 79414107
phosphanyl 2,5-dimethyl-3-phenylhexanoate
CID 174384212
(2R)-2-amino-4-phenyl-1-sulfanylpentan-3-one
CID 172995956
4-methyl-3-phenylpentanamide
CID 66616845
2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025
2-methyl-3-phenyl-3-(2-phenylpropanoylamino)propanoic acid
CID 120686881
acetyl 2-phenyl-3-sulfanylpropanoate
CID 141200129

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenyl-4-sulfanylbutanoic acid?
The IUPAC name of 2-methyl-3-phenyl-4-sulfanylbutanoic acid (CID 174651583) is 2-methyl-3-phenyl-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-methyl-3-phenyl-4-sulfanylbutanoic acid?
The canonical SMILES for 2-methyl-3-phenyl-4-sulfanylbutanoic acid is CC(C(=O)O)C(CS)c1ccccc1.
What is the InChIKey of 2-methyl-3-phenyl-4-sulfanylbutanoic acid?
The InChIKey is JBZMSTXJDZDADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-8(11(12)13)10(7-14)9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,12,13).
What are the key properties of 2-methyl-3-phenyl-4-sulfanylbutanoic acid?
2-methyl-3-phenyl-4-sulfanylbutanoic acid has a molecular weight of 210.30 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-4-sulfanylbutanoic acid is sourced from PubChem (CID 174651583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).