ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate

C17H22O3S — CID 103574697

IUPACethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CCSc2ccccc2)CCCCC1=O
InChIInChI=1S/C17H22O3S/c1-2-20-16(19)17(11-7-6-10-15(17)18)12-13-21-14-8-4-3-5-9-14/h3-5,8-9H,2,6-7,10-13H2,1H3
InChIKeyBFUCAZJYTKRVLR-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.86
Rot. Bonds6

About ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate

ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate (PubChem CID 103574697) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate
PubChem CID103574697
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Nameethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CCSc2ccccc2)CCCCC1=O
InChIInChI=1S/C17H22O3S/c1-2-20-16(19)17(11-7-6-10-15(17)18)12-13-21-14-8-4-3-5-9-14/h3-5,8-9H,2,6-7,10-13H2,1H3
InChIKeyBFUCAZJYTKRVLR-UHFFFAOYSA-N
XLogP3.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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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Related Compounds

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ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
CID 11107046
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CID 10804320
ethyl 1-[(4-ethylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574804
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate
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diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate
CID 100980818
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate (CID 103574697) is ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate is CCOC(=O)C1(CCSc2ccccc2)CCCCC1=O.
What is the InChIKey of ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate?
The InChIKey is BFUCAZJYTKRVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-2-20-16(19)17(11-7-6-10-15(17)18)12-13-21-14-8-4-3-5-9-14/h3-5,8-9H,2,6-7,10-13H2,1H3.
What are the key properties of ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate?
ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate has a molecular weight of 306.43 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 103574697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).