methyl 2-methyl-3-oxo-4-(4-sulfanylphenyl)butanoate

C12H14O3S — CID 67926501

IUPACmethyl 2-methyl-3-oxo-4-(4-sulfanylphenyl)butanoate
SMILESCOC(=O)C(C)C(=O)Cc1ccc(S)cc1
InChIInChI=1S/C12H14O3S/c1-8(12(14)15-2)11(13)7-9-3-5-10(16)6-4-9/h3-6,8,16H,7H2,1-2H3
InChIKeySGHHQPANCZTLIT-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.90
Rot. Bonds4

About methyl 2-methyl-3-oxo-4-(4-sulfanylphenyl)butanoate

methyl 2-methyl-3-oxo-4-(4-sulfanylphenyl)butanoate (PubChem CID 67926501) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is methyl 2-methyl-3-oxo-4-(4-sulfanylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-oxo-4-(4-sulfanylphenyl)butanoate
PubChem CID67926501
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Namemethyl 2-methyl-3-oxo-4-(4-sulfanylphenyl)butanoate
SMILESCOC(=O)C(C)C(=O)Cc1ccc(S)cc1
InChIInChI=1S/C12H14O3S/c1-8(12(14)15-2)11(13)7-9-3-5-10(16)6-4-9/h3-6,8,16H,7H2,1-2H3
InChIKeySGHHQPANCZTLIT-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-3-oxo-4-pyridin-4-ylbutanoate
CID 62551773
N-(2-methylpropyl)-2-(4-sulfanylphenyl)acetamide
CID 107019509
ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate
CID 129384790
N-(1-methoxy-3-methylbutan-2-yl)-2-(4-sulfanylphenyl)acetamide
CID 107031129
methyl 2-chloro-3-oxo-4-phenylbutanoate
CID 10998727
2-[2-(4-sulfanylphenyl)acetyl]oxyethyl 2-(4-sulfanylphenyl)acetate
CID 158542822
N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-(4-sulfanylphenyl)acetamide
CID 107023123
methyl 2-methyl-3-oxo-5-phenylpentanoate
CID 12583050
3-methoxypropyl 2-(4-sulfanylphenyl)acetate
CID 107018241
pentan-2-yl 2-(4-sulfanylphenyl)acetate
CID 107019091
N-hexan-2-yl-2-(4-sulfanylphenyl)acetamide
CID 107028010
3-(4-iodophenyl)-1,1-dimethoxypropan-2-one
CID 79492104

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-oxo-4-(4-sulfanylphenyl)butanoate?
The IUPAC name of methyl 2-methyl-3-oxo-4-(4-sulfanylphenyl)butanoate (CID 67926501) is methyl 2-methyl-3-oxo-4-(4-sulfanylphenyl)butanoate.
What is the SMILES notation for methyl 2-methyl-3-oxo-4-(4-sulfanylphenyl)butanoate?
The canonical SMILES for methyl 2-methyl-3-oxo-4-(4-sulfanylphenyl)butanoate is COC(=O)C(C)C(=O)Cc1ccc(S)cc1.
What is the InChIKey of methyl 2-methyl-3-oxo-4-(4-sulfanylphenyl)butanoate?
The InChIKey is SGHHQPANCZTLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-8(12(14)15-2)11(13)7-9-3-5-10(16)6-4-9/h3-6,8,16H,7H2,1-2H3.
What are the key properties of methyl 2-methyl-3-oxo-4-(4-sulfanylphenyl)butanoate?
methyl 2-methyl-3-oxo-4-(4-sulfanylphenyl)butanoate has a molecular weight of 238.31 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-oxo-4-(4-sulfanylphenyl)butanoate is sourced from PubChem (CID 67926501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).