3-methyl-1-methylsulfonylcyclohexene

C8H14O2S — CID 21436437

IUPAC3-methyl-1-methylsulfonylcyclohexene
SMILESCC1C=C(S(C)(=O)=O)CCC1
InChIInChI=1S/C8H14O2S/c1-7-4-3-5-8(6-7)11(2,9)10/h6-7H,3-5H2,1-2H3
InChIKeyLACOKUNAXFRNQY-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.73
Rot. Bonds1

About 3-methyl-1-methylsulfonylcyclohexene

3-methyl-1-methylsulfonylcyclohexene (PubChem CID 21436437) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 3-methyl-1-methylsulfonylcyclohexene.

Molecular Properties

Compound Name3-methyl-1-methylsulfonylcyclohexene
PubChem CID21436437
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name3-methyl-1-methylsulfonylcyclohexene
SMILESCC1C=C(S(C)(=O)=O)CCC1
InChIInChI=1S/C8H14O2S/c1-7-4-3-5-8(6-7)11(2,9)10/h6-7H,3-5H2,1-2H3
InChIKeyLACOKUNAXFRNQY-UHFFFAOYSA-N
XLogP1.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-methylsulfonylcyclohexene?
The IUPAC name of 3-methyl-1-methylsulfonylcyclohexene (CID 21436437) is 3-methyl-1-methylsulfonylcyclohexene.
What is the SMILES notation for 3-methyl-1-methylsulfonylcyclohexene?
The canonical SMILES for 3-methyl-1-methylsulfonylcyclohexene is CC1C=C(S(C)(=O)=O)CCC1.
What is the InChIKey of 3-methyl-1-methylsulfonylcyclohexene?
The InChIKey is LACOKUNAXFRNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-7-4-3-5-8(6-7)11(2,9)10/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-methyl-1-methylsulfonylcyclohexene?
3-methyl-1-methylsulfonylcyclohexene has a molecular weight of 174.26 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-methylsulfonylcyclohexene is sourced from PubChem (CID 21436437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).