ethyl 2-benzoylsulfanylcyclohexane-1-carboxylate

C16H20O3S — CID 134280836

IUPACethyl 2-benzoylsulfanylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCCC1SC(=O)c1ccccc1
InChIInChI=1S/C16H20O3S/c1-2-19-15(17)13-10-6-7-11-14(13)20-16(18)12-8-4-3-5-9-12/h3-5,8-9,13-14H,2,6-7,10-11H2,1H3
InChIKeyAXBZXKAPWIHSLB-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.68
Rot. Bonds4

About ethyl 2-benzoylsulfanylcyclohexane-1-carboxylate

ethyl 2-benzoylsulfanylcyclohexane-1-carboxylate (PubChem CID 134280836) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is ethyl 2-benzoylsulfanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzoylsulfanylcyclohexane-1-carboxylate
PubChem CID134280836
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Nameethyl 2-benzoylsulfanylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCCC1SC(=O)c1ccccc1
InChIInChI=1S/C16H20O3S/c1-2-19-15(17)13-10-6-7-11-14(13)20-16(18)12-8-4-3-5-9-12/h3-5,8-9,13-14H,2,6-7,10-11H2,1H3
InChIKeyAXBZXKAPWIHSLB-UHFFFAOYSA-N
XLogP3.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
cis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate
CID 11651860
trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212
ethyl 2-[[cyclopropyl(phenyl)methyl]amino]cyclohexane-1-carboxylate
CID 57012477
ethyl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
CID 96575888
ethyl 4-benzoyl-1-methylpyrrolidine-3-carboxylate
CID 3738299
cis-ethyl (1S,2R)-2-pyrrolidin-1-ylcyclohexane-1-carboxylate
CID 12917208
trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 101070997
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624
cis-ethyl (1R,2S)-2-(3-chlorobenzoyl)cyclopentane-1-carboxylate
CID 102328441

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzoylsulfanylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-benzoylsulfanylcyclohexane-1-carboxylate (CID 134280836) is ethyl 2-benzoylsulfanylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-benzoylsulfanylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-benzoylsulfanylcyclohexane-1-carboxylate is CCOC(=O)C1CCCCC1SC(=O)c1ccccc1.
What is the InChIKey of ethyl 2-benzoylsulfanylcyclohexane-1-carboxylate?
The InChIKey is AXBZXKAPWIHSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c1-2-19-15(17)13-10-6-7-11-14(13)20-16(18)12-8-4-3-5-9-12/h3-5,8-9,13-14H,2,6-7,10-11H2,1H3.
What are the key properties of ethyl 2-benzoylsulfanylcyclohexane-1-carboxylate?
ethyl 2-benzoylsulfanylcyclohexane-1-carboxylate has a molecular weight of 292.40 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoylsulfanylcyclohexane-1-carboxylate is sourced from PubChem (CID 134280836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).