ethyl 1-ethyl-2-oxo-3-phenylsulfanylcyclohexane-1-carboxylate

C17H22O3S — CID 13162942

IUPACethyl 1-ethyl-2-oxo-3-phenylsulfanylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CC)CCCC(Sc2ccccc2)C1=O
InChIInChI=1S/C17H22O3S/c1-3-17(16(19)20-4-2)12-8-11-14(15(17)18)21-13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3
InChIKeyOYAQZRPGUOKZLU-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.86
Rot. Bonds5

About ethyl 1-ethyl-2-oxo-3-phenylsulfanylcyclohexane-1-carboxylate

ethyl 1-ethyl-2-oxo-3-phenylsulfanylcyclohexane-1-carboxylate (PubChem CID 13162942) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is ethyl 1-ethyl-2-oxo-3-phenylsulfanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-oxo-3-phenylsulfanylcyclohexane-1-carboxylate
PubChem CID13162942
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Nameethyl 1-ethyl-2-oxo-3-phenylsulfanylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CC)CCCC(Sc2ccccc2)C1=O
InChIInChI=1S/C17H22O3S/c1-3-17(16(19)20-4-2)12-8-11-14(15(17)18)21-13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3
InChIKeyOYAQZRPGUOKZLU-UHFFFAOYSA-N
XLogP3.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-oxo-3-phenylsulfanylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-oxo-3-phenylsulfanylcyclohexane-1-carboxylate (CID 13162942) is ethyl 1-ethyl-2-oxo-3-phenylsulfanylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-oxo-3-phenylsulfanylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-oxo-3-phenylsulfanylcyclohexane-1-carboxylate is CCOC(=O)C1(CC)CCCC(Sc2ccccc2)C1=O.
What is the InChIKey of ethyl 1-ethyl-2-oxo-3-phenylsulfanylcyclohexane-1-carboxylate?
The InChIKey is OYAQZRPGUOKZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-3-17(16(19)20-4-2)12-8-11-14(15(17)18)21-13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3.
What are the key properties of ethyl 1-ethyl-2-oxo-3-phenylsulfanylcyclohexane-1-carboxylate?
ethyl 1-ethyl-2-oxo-3-phenylsulfanylcyclohexane-1-carboxylate has a molecular weight of 306.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2-oxo-3-phenylsulfanylcyclohexane-1-carboxylate is sourced from PubChem (CID 13162942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).