ethyl 2-oxo-6-phenylsulfanylcyclohexane-1-carboxylate

C15H18O3S — CID 10588674

IUPACethyl 2-oxo-6-phenylsulfanylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CCCC1Sc1ccccc1
InChIInChI=1S/C15H18O3S/c1-2-18-15(17)14-12(16)9-6-10-13(14)19-11-7-4-3-5-8-11/h3-5,7-8,13-14H,2,6,9-10H2,1H3
InChIKeyXHWQZZKLKCWAKS-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.08
Rot. Bonds4

About ethyl 2-oxo-6-phenylsulfanylcyclohexane-1-carboxylate

ethyl 2-oxo-6-phenylsulfanylcyclohexane-1-carboxylate (PubChem CID 10588674) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is ethyl 2-oxo-6-phenylsulfanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-phenylsulfanylcyclohexane-1-carboxylate
PubChem CID10588674
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Nameethyl 2-oxo-6-phenylsulfanylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CCCC1Sc1ccccc1
InChIInChI=1S/C15H18O3S/c1-2-18-15(17)14-12(16)9-6-10-13(14)19-11-7-4-3-5-8-11/h3-5,7-8,13-14H,2,6,9-10H2,1H3
InChIKeyXHWQZZKLKCWAKS-UHFFFAOYSA-N
XLogP3.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-oxo-6-phenylsulfanylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Oxo-3-phenyl-2-phenylsulfanyl-propionic acid ethyl ester
CID 14728536
Tetramic acid, 76
CID 91899484
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 44580111
Methyl 4-oxo-3-(phenylthio)cyclohexanecarboxylate
CID 364920
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
Ethyl 2-benzoyl-3-phenyl-3-phenylsulfanylpropanoate
CID 101844353
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
Ethyl 2-benzyl-2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutanoate
CID 10432932
Ethyl 4-[(4-fluorophenyl)thio]-3-oxocyclohexanecarboxylate
CID 69232235
Ethyl 3-(3-fluorophenyl)sulfanyl-4-oxocyclohexane-1-carboxylate
CID 69233551

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-phenylsulfanylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-6-phenylsulfanylcyclohexane-1-carboxylate (CID 10588674) is ethyl 2-oxo-6-phenylsulfanylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-phenylsulfanylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-phenylsulfanylcyclohexane-1-carboxylate is CCOC(=O)C1C(=O)CCCC1Sc1ccccc1.
What is the InChIKey of ethyl 2-oxo-6-phenylsulfanylcyclohexane-1-carboxylate?
The InChIKey is XHWQZZKLKCWAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S/c1-2-18-15(17)14-12(16)9-6-10-13(14)19-11-7-4-3-5-8-11/h3-5,7-8,13-14H,2,6,9-10H2,1H3.
What are the key properties of ethyl 2-oxo-6-phenylsulfanylcyclohexane-1-carboxylate?
ethyl 2-oxo-6-phenylsulfanylcyclohexane-1-carboxylate has a molecular weight of 278.37 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-phenylsulfanylcyclohexane-1-carboxylate is sourced from PubChem (CID 10588674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).