ethyl 1-(2-methylsulfanylphenyl)-2-oxocyclohexane-1-carboxylate

C16H20O3S — CID 134858138

IUPACethyl 1-(2-methylsulfanylphenyl)-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2ccccc2SC)CCCCC1=O
InChIInChI=1S/C16H20O3S/c1-3-19-15(18)16(11-7-6-10-14(16)17)12-8-4-5-9-13(12)20-2/h4-5,8-9H,3,6-7,10-11H2,1-2H3
InChIKeyKTMUJRGHOGHNMF-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.35
Rot. Bonds4

About ethyl 1-(2-methylsulfanylphenyl)-2-oxocyclohexane-1-carboxylate

ethyl 1-(2-methylsulfanylphenyl)-2-oxocyclohexane-1-carboxylate (PubChem CID 134858138) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is ethyl 1-(2-methylsulfanylphenyl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methylsulfanylphenyl)-2-oxocyclohexane-1-carboxylate
PubChem CID134858138
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Nameethyl 1-(2-methylsulfanylphenyl)-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2ccccc2SC)CCCCC1=O
InChIInChI=1S/C16H20O3S/c1-3-19-15(18)16(11-7-6-10-14(16)17)12-8-4-5-9-13(12)20-2/h4-5,8-9H,3,6-7,10-11H2,1-2H3
InChIKeyKTMUJRGHOGHNMF-UHFFFAOYSA-N
XLogP3.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.35
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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methylsulfanylphenyl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(2-methylsulfanylphenyl)-2-oxocyclohexane-1-carboxylate (CID 134858138) is ethyl 1-(2-methylsulfanylphenyl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-methylsulfanylphenyl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-methylsulfanylphenyl)-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1(c2ccccc2SC)CCCCC1=O.
What is the InChIKey of ethyl 1-(2-methylsulfanylphenyl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is KTMUJRGHOGHNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c1-3-19-15(18)16(11-7-6-10-14(16)17)12-8-4-5-9-13(12)20-2/h4-5,8-9H,3,6-7,10-11H2,1-2H3.
What are the key properties of ethyl 1-(2-methylsulfanylphenyl)-2-oxocyclohexane-1-carboxylate?
ethyl 1-(2-methylsulfanylphenyl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 292.40 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methylsulfanylphenyl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 134858138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).