4-(1,1-difluoroethyl)-2-methyl-1-[(E)-1-methylsulfonylprop-1-enyl]cyclohexene

C13H20F2O2S — CID 171650323

IUPAC4-(1,1-difluoroethyl)-2-methyl-1-[(E)-1-methylsulfonylprop-1-enyl]cyclohexene
SMILESC/C=C(\C1=C(C)CC(C(C)(F)F)CC1)S(C)(=O)=O
InChIInChI=1S/C13H20F2O2S/c1-5-12(18(4,16)17)11-7-6-10(8-9(11)2)13(3,14)15/h5,10H,6-8H2,1-4H3/b12-5+
InChIKeyHTWOCGXIYYLSCT-LFYBBSHMSA-N
MW278.36 g/mol
LogP3.71
Rot. Bonds3

About 4-(1,1-difluoroethyl)-2-methyl-1-[(E)-1-methylsulfonylprop-1-enyl]cyclohexene

4-(1,1-difluoroethyl)-2-methyl-1-[(E)-1-methylsulfonylprop-1-enyl]cyclohexene (PubChem CID 171650323) has the molecular formula C13H20F2O2S and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-2-methyl-1-[(E)-1-methylsulfonylprop-1-enyl]cyclohexene.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-2-methyl-1-[(E)-1-methylsulfonylprop-1-enyl]cyclohexene
PubChem CID171650323
Molecular FormulaC13H20F2O2S
Molecular Weight278.36 g/mol
Exact Mass278.12
IUPAC Name4-(1,1-difluoroethyl)-2-methyl-1-[(E)-1-methylsulfonylprop-1-enyl]cyclohexene
SMILESC/C=C(\C1=C(C)CC(C(C)(F)F)CC1)S(C)(=O)=O
InChIInChI=1S/C13H20F2O2S/c1-5-12(18(4,16)17)11-7-6-10(8-9(11)2)13(3,14)15/h5,10H,6-8H2,1-4H3/b12-5+
InChIKeyHTWOCGXIYYLSCT-LFYBBSHMSA-N
XLogP3.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)-2-methyl-1-[(E)-1-methylsulfonylprop-1-enyl]cyclohexene?
The IUPAC name of 4-(1,1-difluoroethyl)-2-methyl-1-[(E)-1-methylsulfonylprop-1-enyl]cyclohexene (CID 171650323) is 4-(1,1-difluoroethyl)-2-methyl-1-[(E)-1-methylsulfonylprop-1-enyl]cyclohexene.
What is the SMILES notation for 4-(1,1-difluoroethyl)-2-methyl-1-[(E)-1-methylsulfonylprop-1-enyl]cyclohexene?
The canonical SMILES for 4-(1,1-difluoroethyl)-2-methyl-1-[(E)-1-methylsulfonylprop-1-enyl]cyclohexene is C/C=C(\C1=C(C)CC(C(C)(F)F)CC1)S(C)(=O)=O.
What is the InChIKey of 4-(1,1-difluoroethyl)-2-methyl-1-[(E)-1-methylsulfonylprop-1-enyl]cyclohexene?
The InChIKey is HTWOCGXIYYLSCT-LFYBBSHMSA-N. The full InChI is InChI=1S/C13H20F2O2S/c1-5-12(18(4,16)17)11-7-6-10(8-9(11)2)13(3,14)15/h5,10H,6-8H2,1-4H3/b12-5+.
What are the key properties of 4-(1,1-difluoroethyl)-2-methyl-1-[(E)-1-methylsulfonylprop-1-enyl]cyclohexene?
4-(1,1-difluoroethyl)-2-methyl-1-[(E)-1-methylsulfonylprop-1-enyl]cyclohexene has a molecular weight of 278.36 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)-2-methyl-1-[(E)-1-methylsulfonylprop-1-enyl]cyclohexene is sourced from PubChem (CID 171650323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).