ethyl (1S)-5-methyl-2-oxo-1-(2-phenylethylsulfanyl)cyclohexane-1-carboxylate

C18H24O3S — CID 166445115

IUPACethyl (1S)-5-methyl-2-oxo-1-(2-phenylethylsulfanyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(SCCc2ccccc2)CC(C)CCC1=O
InChIInChI=1S/C18H24O3S/c1-3-21-17(20)18(13-14(2)9-10-16(18)19)22-12-11-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3/t14?,18-/m0/s1
InChIKeyXQISKXOMWKLSQU-IBYPIGCZSA-N
MW320.45 g/mol
LogP3.65
Rot. Bonds6

About ethyl (1S)-5-methyl-2-oxo-1-(2-phenylethylsulfanyl)cyclohexane-1-carboxylate

ethyl (1S)-5-methyl-2-oxo-1-(2-phenylethylsulfanyl)cyclohexane-1-carboxylate (PubChem CID 166445115) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is ethyl (1S)-5-methyl-2-oxo-1-(2-phenylethylsulfanyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-5-methyl-2-oxo-1-(2-phenylethylsulfanyl)cyclohexane-1-carboxylate
PubChem CID166445115
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Nameethyl (1S)-5-methyl-2-oxo-1-(2-phenylethylsulfanyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@]1(SCCc2ccccc2)CC(C)CCC1=O
InChIInChI=1S/C18H24O3S/c1-3-21-17(20)18(13-14(2)9-10-16(18)19)22-12-11-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3/t14?,18-/m0/s1
InChIKeyXQISKXOMWKLSQU-IBYPIGCZSA-N
XLogP3.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 53.65
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 (1S)-5-methyl-2-oxo-1-(2-phenylethylsulfanyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S)-5-methyl-2-oxo-1-(2-phenylethylsulfanyl)cyclohexane-1-carboxylate (CID 166445115) is ethyl (1S)-5-methyl-2-oxo-1-(2-phenylethylsulfanyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S)-5-methyl-2-oxo-1-(2-phenylethylsulfanyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S)-5-methyl-2-oxo-1-(2-phenylethylsulfanyl)cyclohexane-1-carboxylate is CCOC(=O)[C@]1(SCCc2ccccc2)CC(C)CCC1=O.
What is the InChIKey of ethyl (1S)-5-methyl-2-oxo-1-(2-phenylethylsulfanyl)cyclohexane-1-carboxylate?
The InChIKey is XQISKXOMWKLSQU-IBYPIGCZSA-N. The full InChI is InChI=1S/C18H24O3S/c1-3-21-17(20)18(13-14(2)9-10-16(18)19)22-12-11-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3/t14?,18-/m0/s1.
What are the key properties of ethyl (1S)-5-methyl-2-oxo-1-(2-phenylethylsulfanyl)cyclohexane-1-carboxylate?
ethyl (1S)-5-methyl-2-oxo-1-(2-phenylethylsulfanyl)cyclohexane-1-carboxylate has a molecular weight of 320.45 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-5-methyl-2-oxo-1-(2-phenylethylsulfanyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 166445115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).