2-acetylsulfanyl-2-methyl-3-phenylpropanoic acid

C12H14O3S — CID 19764761

IUPAC2-acetylsulfanyl-2-methyl-3-phenylpropanoic acid
SMILESCC(=O)SC(C)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O3S/c1-9(13)16-12(2,11(14)15)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeyKGGUIIWFSFHHTK-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.35
Rot. Bonds4

About 2-acetylsulfanyl-2-methyl-3-phenylpropanoic acid

2-acetylsulfanyl-2-methyl-3-phenylpropanoic acid (PubChem CID 19764761) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-acetylsulfanyl-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-acetylsulfanyl-2-methyl-3-phenylpropanoic acid
PubChem CID19764761
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name2-acetylsulfanyl-2-methyl-3-phenylpropanoic acid
SMILESCC(=O)SC(C)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O3S/c1-9(13)16-12(2,11(14)15)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeyKGGUIIWFSFHHTK-UHFFFAOYSA-N
XLogP2.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
[2-methyl-2-(2-methyl-1-phenylpropan-2-yl)sulfanylpropyl]benzene
CID 66796999
3,3-dibromo-4-phenylbutan-2-one
CID 20690158
2-dimethylsilyl-2-methyl-3-phenylpropanoic acid
CID 150192897
2-benzyl-2-fluoro-3-oxobutanoic acid
CID 146169302
4-hydroxy-4-methyl-5-phenylpentan-2-one
CID 121010182
(2S)-2-(hydroxyamino)-2-methyl-3-phenylpropanoic acid
CID 88787436
(2S)-2-methyl-2-(methylamino)-3-phenylpropanoic acid;hydrochloride
CID 66988599
2-methyl-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
CID 114992406
(2S)-2-benzyl-2-methylbut-3-enoic acid
CID 93234010
2,2-dimethylpropylbenzene;methanol
CID 157125736

Frequently Asked Questions

What is the IUPAC name of 2-acetylsulfanyl-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 2-acetylsulfanyl-2-methyl-3-phenylpropanoic acid (CID 19764761) is 2-acetylsulfanyl-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-acetylsulfanyl-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 2-acetylsulfanyl-2-methyl-3-phenylpropanoic acid is CC(=O)SC(C)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-acetylsulfanyl-2-methyl-3-phenylpropanoic acid?
The InChIKey is KGGUIIWFSFHHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-9(13)16-12(2,11(14)15)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,14,15).
What are the key properties of 2-acetylsulfanyl-2-methyl-3-phenylpropanoic acid?
2-acetylsulfanyl-2-methyl-3-phenylpropanoic acid has a molecular weight of 238.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylsulfanyl-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 19764761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).