[2,2-bis(methylsulfanyl)-1-(2-oxocyclohexyl)ethyl] acetate

C12H20O3S2 — CID 10978739

IUPAC[2,2-bis(methylsulfanyl)-1-(2-oxocyclohexyl)ethyl] acetate
SMILESCSC(SC)C(OC(C)=O)C1CCCCC1=O
InChIInChI=1S/C12H20O3S2/c1-8(13)15-11(12(16-2)17-3)9-6-4-5-7-10(9)14/h9,11-12H,4-7H2,1-3H3
InChIKeyRUXLBFVFIXVAIJ-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.73
Rot. Bonds5

About [2,2-bis(methylsulfanyl)-1-(2-oxocyclohexyl)ethyl] acetate

[2,2-bis(methylsulfanyl)-1-(2-oxocyclohexyl)ethyl] acetate (PubChem CID 10978739) has the molecular formula C12H20O3S2 and a molecular weight of 276.42 g/mol. Its IUPAC name is [2,2-bis(methylsulfanyl)-1-(2-oxocyclohexyl)ethyl] acetate.

Molecular Properties

Compound Name[2,2-bis(methylsulfanyl)-1-(2-oxocyclohexyl)ethyl] acetate
PubChem CID10978739
Molecular FormulaC12H20O3S2
Molecular Weight276.42 g/mol
Exact Mass276.09
IUPAC Name[2,2-bis(methylsulfanyl)-1-(2-oxocyclohexyl)ethyl] acetate
SMILESCSC(SC)C(OC(C)=O)C1CCCCC1=O
InChIInChI=1S/C12H20O3S2/c1-8(13)15-11(12(16-2)17-3)9-6-4-5-7-10(9)14/h9,11-12H,4-7H2,1-3H3
InChIKeyRUXLBFVFIXVAIJ-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[1-Hydroxy-2,2-bis(methylsulfanyl)ethyl]cyclohexan-1-one
CID 10955513
1,4-Dithiaspiro[4.5]decane-6-acetic acid, ethyl ester
CID 11253992
Methyl bis(ethylsulfanyl)(3-oxocyclohexyl)acetate
CID 13184709
(2-Cyclohexyl-1-methylsulfanyl-2-oxoethyl) acetate
CID 85817565
Methyl 2,2-bis(methylsulfanyl)-2-(2-oxocyclohexyl)acetate
CID 21725498
Ethyl 2-[(acetylthio)methyl]-1,4-dithiaspiro[4.5]decane-7-acetate
CID 19849016
Ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxocyclohexane-1-carboxylate
CID 54506284
2-(3-Butan-2-yloxycarbonyl-2-oxocyclohexyl)sulfanylacetic acid
CID 70622035
Ethyl 3-oxo-1-thiaspiro[4.5]decane-2-carboxylate
CID 71254816
Ethyl 9-methylsulfanyl-7-oxo-6-(2-sulfanylethyl)nonanoate
CID 88202806
Butyl 9-methylsulfanyl-7-oxo-6-(2-sulfanylethyl)nonanoate
CID 88203312
Propan-2-yl 9-methylsulfanyl-7-oxo-6-(2-sulfanylethyl)nonanoate
CID 88203314

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(methylsulfanyl)-1-(2-oxocyclohexyl)ethyl] acetate?
The IUPAC name of [2,2-bis(methylsulfanyl)-1-(2-oxocyclohexyl)ethyl] acetate (CID 10978739) is [2,2-bis(methylsulfanyl)-1-(2-oxocyclohexyl)ethyl] acetate.
What is the SMILES notation for [2,2-bis(methylsulfanyl)-1-(2-oxocyclohexyl)ethyl] acetate?
The canonical SMILES for [2,2-bis(methylsulfanyl)-1-(2-oxocyclohexyl)ethyl] acetate is CSC(SC)C(OC(C)=O)C1CCCCC1=O.
What is the InChIKey of [2,2-bis(methylsulfanyl)-1-(2-oxocyclohexyl)ethyl] acetate?
The InChIKey is RUXLBFVFIXVAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S2/c1-8(13)15-11(12(16-2)17-3)9-6-4-5-7-10(9)14/h9,11-12H,4-7H2,1-3H3.
What are the key properties of [2,2-bis(methylsulfanyl)-1-(2-oxocyclohexyl)ethyl] acetate?
[2,2-bis(methylsulfanyl)-1-(2-oxocyclohexyl)ethyl] acetate has a molecular weight of 276.42 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(methylsulfanyl)-1-(2-oxocyclohexyl)ethyl] acetate is sourced from PubChem (CID 10978739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).