methyl 4-(4-methylphenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate

C15H20O3S — CID 66066407

IUPACmethyl 4-(4-methylphenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate
SMILESCOC(=O)C(C(=O)CSc1ccc(C)cc1)C(C)C
InChIInChI=1S/C15H20O3S/c1-10(2)14(15(17)18-4)13(16)9-19-12-7-5-11(3)6-8-12/h5-8,10,14H,9H2,1-4H3
InChIKeyDUXCLDZSXHJTAI-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.10
Rot. Bonds6

About methyl 4-(4-methylphenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate

methyl 4-(4-methylphenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate (PubChem CID 66066407) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl 4-(4-methylphenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate.

Molecular Properties

Compound Namemethyl 4-(4-methylphenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate
PubChem CID66066407
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Namemethyl 4-(4-methylphenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate
SMILESCOC(=O)C(C(=O)CSc1ccc(C)cc1)C(C)C
InChIInChI=1S/C15H20O3S/c1-10(2)14(15(17)18-4)13(16)9-19-12-7-5-11(3)6-8-12/h5-8,10,14H,9H2,1-4H3
InChIKeyDUXCLDZSXHJTAI-UHFFFAOYSA-N
XLogP3.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate
CID 141073428
methyl 2,3-bis[(4-methylphenyl)sulfanyl]propanoate
CID 102184120
4-methyl-1-(4-methylphenyl)sulfanylpentan-2-one
CID 66066545
N-carbamoyl-2-(4-methylphenyl)sulfanylacetamide
CID 8752877
methyl 4-tert-butylsulfanyl-3-oxo-2-propan-2-ylbutanoate
CID 65132475
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 28574214
3-(4-methylphenyl)sulfanylprop-1-en-2-amine
CID 143815010
N-(3-amino-4-methylpentyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 119657249
2-methyl-4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 80538437
3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43240777
trimethoxysilylmethyl 2-(4-methylphenyl)sulfanylacetate
CID 12824427
2-(4-methylphenyl)sulfanyl-N-pentan-2-ylacetamide
CID 2954459

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylphenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate?
The IUPAC name of methyl 4-(4-methylphenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate (CID 66066407) is methyl 4-(4-methylphenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate.
What is the SMILES notation for methyl 4-(4-methylphenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate?
The canonical SMILES for methyl 4-(4-methylphenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate is COC(=O)C(C(=O)CSc1ccc(C)cc1)C(C)C.
What is the InChIKey of methyl 4-(4-methylphenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate?
The InChIKey is DUXCLDZSXHJTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-10(2)14(15(17)18-4)13(16)9-19-12-7-5-11(3)6-8-12/h5-8,10,14H,9H2,1-4H3.
What are the key properties of methyl 4-(4-methylphenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate?
methyl 4-(4-methylphenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate has a molecular weight of 280.39 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylphenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate is sourced from PubChem (CID 66066407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).