ethyl 2-(3-oxocyclohexyl)sulfanylacetate

C10H16O3S — CID 64715245

IUPACethyl 2-(3-oxocyclohexyl)sulfanylacetate
SMILESCCOC(=O)CSC1CCCC(=O)C1
InChIInChI=1S/C10H16O3S/c1-2-13-10(12)7-14-9-5-3-4-8(11)6-9/h9H,2-7H2,1H3
InChIKeyGLNPLSGAENRHFO-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.79
Rot. Bonds4

About ethyl 2-(3-oxocyclohexyl)sulfanylacetate

ethyl 2-(3-oxocyclohexyl)sulfanylacetate (PubChem CID 64715245) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is ethyl 2-(3-oxocyclohexyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(3-oxocyclohexyl)sulfanylacetate
PubChem CID64715245
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Nameethyl 2-(3-oxocyclohexyl)sulfanylacetate
SMILESCCOC(=O)CSC1CCCC(=O)C1
InChIInChI=1S/C10H16O3S/c1-2-13-10(12)7-14-9-5-3-4-8(11)6-9/h9H,2-7H2,1H3
InChIKeyGLNPLSGAENRHFO-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethylsulfanylcyclohexan-1-one
CID 11815998
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
3-bromocyclohexan-1-one;ethyl acetate
CID 70266524
3-(2-methylpropylsulfanyl)cyclohexan-1-one
CID 64715453
3-(2-methylbutylsulfanyl)cyclohexan-1-one
CID 107752714
ethyl (3R)-3-nitro-3-[(1S)-3-oxocyclohexyl]propanoate
CID 11673170
ethyl 2-[(1S)-2-oxocyclopentyl]acetate
CID 1268264
ethyl (3-oxocyclohexyl)methyl carbonate
CID 53375262
ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 78912204
ethyl 2-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]sulfanylacetate
CID 177337329
ethyl 2-(2-aminocycloheptyl)sulfanylacetate
CID 64614372
3-(1-ethoxyethenyl)cyclohexan-1-one
CID 130027305

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-oxocyclohexyl)sulfanylacetate?
The IUPAC name of ethyl 2-(3-oxocyclohexyl)sulfanylacetate (CID 64715245) is ethyl 2-(3-oxocyclohexyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(3-oxocyclohexyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(3-oxocyclohexyl)sulfanylacetate is CCOC(=O)CSC1CCCC(=O)C1.
What is the InChIKey of ethyl 2-(3-oxocyclohexyl)sulfanylacetate?
The InChIKey is GLNPLSGAENRHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-2-13-10(12)7-14-9-5-3-4-8(11)6-9/h9H,2-7H2,1H3.
What are the key properties of ethyl 2-(3-oxocyclohexyl)sulfanylacetate?
ethyl 2-(3-oxocyclohexyl)sulfanylacetate has a molecular weight of 216.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-oxocyclohexyl)sulfanylacetate is sourced from PubChem (CID 64715245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).