2-(2-butan-2-ylphenyl)-3-oxo-3-sulfanylpropanoic acid

C13H16O3S — CID 54408564

IUPAC2-(2-butan-2-ylphenyl)-3-oxo-3-sulfanylpropanoic acid
SMILESCCC(C)c1ccccc1C(C(=O)O)C(=O)S
InChIInChI=1S/C13H16O3S/c1-3-8(2)9-6-4-5-7-10(9)11(12(14)15)13(16)17/h4-8,11H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyVSMGVSZVIBOEMH-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.82
Rot. Bonds5

About 2-(2-butan-2-ylphenyl)-3-oxo-3-sulfanylpropanoic acid

2-(2-butan-2-ylphenyl)-3-oxo-3-sulfanylpropanoic acid (PubChem CID 54408564) has the molecular formula C13H16O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-(2-butan-2-ylphenyl)-3-oxo-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2-butan-2-ylphenyl)-3-oxo-3-sulfanylpropanoic acid
PubChem CID54408564
Molecular FormulaC13H16O3S
Molecular Weight252.34 g/mol
Exact Mass252.08
IUPAC Name2-(2-butan-2-ylphenyl)-3-oxo-3-sulfanylpropanoic acid
SMILESCCC(C)c1ccccc1C(C(=O)O)C(=O)S
InChIInChI=1S/C13H16O3S/c1-3-8(2)9-6-4-5-7-10(9)11(12(14)15)13(16)17/h4-8,11H,3H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyVSMGVSZVIBOEMH-UHFFFAOYSA-N
XLogP2.82
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 141274260
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(2-butan-2-ylphenyl)-phenylmethanone;hydrochloride
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N-[2-[(2R)-butan-2-yl]phenyl]acetamide
CID 959734
[2,3-di(butan-2-yl)phenyl]-phenylmethanone
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CID 849169
2-aminoacetic acid;(2S)-2-(2-butan-2-ylanilino)propanoic acid
CID 22814511
benzene;2,3-di(butan-2-yl)phenol
CID 67178643
N-[2-[(2S)-butan-2-yl]phenyl]-2-methylpropanamide
CID 959786
2-phenylpropanebis(thioic S-acid)
CID 146504677
N-(2-butan-2-ylphenyl)-2-chloro-N-(2-chloroacetyl)acetamide
CID 3659695

Frequently Asked Questions

What is the IUPAC name of 2-(2-butan-2-ylphenyl)-3-oxo-3-sulfanylpropanoic acid?
The IUPAC name of 2-(2-butan-2-ylphenyl)-3-oxo-3-sulfanylpropanoic acid (CID 54408564) is 2-(2-butan-2-ylphenyl)-3-oxo-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(2-butan-2-ylphenyl)-3-oxo-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(2-butan-2-ylphenyl)-3-oxo-3-sulfanylpropanoic acid is CCC(C)c1ccccc1C(C(=O)O)C(=O)S.
What is the InChIKey of 2-(2-butan-2-ylphenyl)-3-oxo-3-sulfanylpropanoic acid?
The InChIKey is VSMGVSZVIBOEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-3-8(2)9-6-4-5-7-10(9)11(12(14)15)13(16)17/h4-8,11H,3H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2-butan-2-ylphenyl)-3-oxo-3-sulfanylpropanoic acid?
2-(2-butan-2-ylphenyl)-3-oxo-3-sulfanylpropanoic acid has a molecular weight of 252.34 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butan-2-ylphenyl)-3-oxo-3-sulfanylpropanoic acid is sourced from PubChem (CID 54408564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).