1-methylsulfonylcyclohexene

C7H12O2S — CID 21436449

IUPAC1-methylsulfonylcyclohexene
SMILESCS(=O)(=O)C1=CCCCC1
InChIInChI=1S/C7H12O2S/c1-10(8,9)7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
InChIKeyUSVYTUVHEVKZSX-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.49
Rot. Bonds1

About 1-methylsulfonylcyclohexene

1-methylsulfonylcyclohexene (PubChem CID 21436449) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 1-methylsulfonylcyclohexene.

Molecular Properties

Compound Name1-methylsulfonylcyclohexene
PubChem CID21436449
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name1-methylsulfonylcyclohexene
SMILESCS(=O)(=O)C1=CCCCC1
InChIInChI=1S/C7H12O2S/c1-10(8,9)7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
InChIKeyUSVYTUVHEVKZSX-UHFFFAOYSA-N
XLogP1.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylcyclohexene?
The IUPAC name of 1-methylsulfonylcyclohexene (CID 21436449) is 1-methylsulfonylcyclohexene.
What is the SMILES notation for 1-methylsulfonylcyclohexene?
The canonical SMILES for 1-methylsulfonylcyclohexene is CS(=O)(=O)C1=CCCCC1.
What is the InChIKey of 1-methylsulfonylcyclohexene?
The InChIKey is USVYTUVHEVKZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-10(8,9)7-5-3-2-4-6-7/h5H,2-4,6H2,1H3.
What are the key properties of 1-methylsulfonylcyclohexene?
1-methylsulfonylcyclohexene has a molecular weight of 160.24 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylcyclohexene is sourced from PubChem (CID 21436449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).