1-cyclohexyl-2-(dimethyl-λ4-sulfanylidene)-2-(trifluoromethylsulfonyl)ethanone

C11H17F3O3S2 — CID 134920682

IUPAC1-cyclohexyl-2-(dimethyl-λ4-sulfanylidene)-2-(trifluoromethylsulfonyl)ethanone
SMILESCS(C)=C(C(=O)C1CCCCC1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H17F3O3S2/c1-18(2)10(19(16,17)11(12,13)14)9(15)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3
InChIKeyYINBAJTZJPBDRE-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.73
Rot. Bonds2

About 1-cyclohexyl-2-(dimethyl-λ4-sulfanylidene)-2-(trifluoromethylsulfonyl)ethanone

1-cyclohexyl-2-(dimethyl-λ4-sulfanylidene)-2-(trifluoromethylsulfonyl)ethanone (PubChem CID 134920682) has the molecular formula C11H17F3O3S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-cyclohexyl-2-(dimethyl-λ4-sulfanylidene)-2-(trifluoromethylsulfonyl)ethanone.

Molecular Properties

Compound Name1-cyclohexyl-2-(dimethyl-λ4-sulfanylidene)-2-(trifluoromethylsulfonyl)ethanone
PubChem CID134920682
Molecular FormulaC11H17F3O3S2
Molecular Weight318.38 g/mol
Exact Mass318.06
IUPAC Name1-cyclohexyl-2-(dimethyl-λ4-sulfanylidene)-2-(trifluoromethylsulfonyl)ethanone
SMILESCS(C)=C(C(=O)C1CCCCC1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H17F3O3S2/c1-18(2)10(19(16,17)11(12,13)14)9(15)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3
InChIKeyYINBAJTZJPBDRE-UHFFFAOYSA-N
XLogP2.73
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Cyclohexyl-2-(trifluoromethylsulfonyl)ethanone
CID 135084179
(2-Cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547416
Cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547441
Tert-butyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547469
Dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;trifluoromethanesulfonate
CID 18547517
(2-Cyclohexyl-2-oxoethyl)-dimethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18547603
(2-Cyclohexyl-2-oxoethyl)-diethylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547640
Tert-butyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate
CID 18547749
(2-Cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium;trifluoromethanesulfonate
CID 18547751
Dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18547772
Cyclohexyl-(2-cyclohexyl-2-oxoethyl)-methylsulfanium;trifluoromethanesulfonate
CID 18547803
(2-Cyclohexyl-2-oxoethyl)-diethylsulfanium;trifluoromethanesulfonate
CID 18547820

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(dimethyl-λ4-sulfanylidene)-2-(trifluoromethylsulfonyl)ethanone?
The IUPAC name of 1-cyclohexyl-2-(dimethyl-λ4-sulfanylidene)-2-(trifluoromethylsulfonyl)ethanone (CID 134920682) is 1-cyclohexyl-2-(dimethyl-λ4-sulfanylidene)-2-(trifluoromethylsulfonyl)ethanone.
What is the SMILES notation for 1-cyclohexyl-2-(dimethyl-λ4-sulfanylidene)-2-(trifluoromethylsulfonyl)ethanone?
The canonical SMILES for 1-cyclohexyl-2-(dimethyl-λ4-sulfanylidene)-2-(trifluoromethylsulfonyl)ethanone is CS(C)=C(C(=O)C1CCCCC1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-2-(dimethyl-λ4-sulfanylidene)-2-(trifluoromethylsulfonyl)ethanone?
The InChIKey is YINBAJTZJPBDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O3S2/c1-18(2)10(19(16,17)11(12,13)14)9(15)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3.
What are the key properties of 1-cyclohexyl-2-(dimethyl-λ4-sulfanylidene)-2-(trifluoromethylsulfonyl)ethanone?
1-cyclohexyl-2-(dimethyl-λ4-sulfanylidene)-2-(trifluoromethylsulfonyl)ethanone has a molecular weight of 318.38 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(dimethyl-λ4-sulfanylidene)-2-(trifluoromethylsulfonyl)ethanone is sourced from PubChem (CID 134920682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).