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

C16H20O3S — CID 134858088

IUPACethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CSc2ccccc2)CCCCC1=O
InChIInChI=1S/C16H20O3S/c1-2-19-15(18)16(11-7-6-10-14(16)17)12-20-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3
InChIKeyFWHGDPXEMHUEDO-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.47
Rot. Bonds5

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

ethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate (PubChem CID 134858088) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is ethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate
PubChem CID134858088
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Nameethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CSc2ccccc2)CCCCC1=O
InChIInChI=1S/C16H20O3S/c1-2-19-15(18)16(11-7-6-10-14(16)17)12-20-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3
InChIKeyFWHGDPXEMHUEDO-UHFFFAOYSA-N
XLogP3.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.47
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 (2S,5S)-2-benzyl-5-fluoro-4,4-dimethyl-3-oxothiolane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate (CID 134858088) is ethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate is CCOC(=O)C1(CSc2ccccc2)CCCCC1=O.
What is the InChIKey of ethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate?
The InChIKey is FWHGDPXEMHUEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c1-2-19-15(18)16(11-7-6-10-14(16)17)12-20-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3.
What are the key properties of ethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate?
ethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate has a molecular weight of 292.40 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 134858088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).