(3-methylcyclohex-3-en-1-yl)sulfonylbenzene

C13H16O2S — CID 13330028

IUPAC(3-methylcyclohex-3-en-1-yl)sulfonylbenzene
SMILESCC1=CCCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H16O2S/c1-11-6-5-9-13(10-11)16(14,15)12-7-3-2-4-8-12/h2-4,6-8,13H,5,9-10H2,1H3
InChIKeySVVPDPWBJHSLJJ-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.96
Rot. Bonds2

About (3-methylcyclohex-3-en-1-yl)sulfonylbenzene

(3-methylcyclohex-3-en-1-yl)sulfonylbenzene (PubChem CID 13330028) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is (3-methylcyclohex-3-en-1-yl)sulfonylbenzene.

Molecular Properties

Compound Name(3-methylcyclohex-3-en-1-yl)sulfonylbenzene
PubChem CID13330028
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name(3-methylcyclohex-3-en-1-yl)sulfonylbenzene
SMILESCC1=CCCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H16O2S/c1-11-6-5-9-13(10-11)16(14,15)12-7-3-2-4-8-12/h2-4,6-8,13H,5,9-10H2,1H3
InChIKeySVVPDPWBJHSLJJ-UHFFFAOYSA-N
XLogP2.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3-methyl-5-methylidenecyclohex-3-en-1-yl)sulfonylbenzene
CID 164999855
3-(benzenesulfonyl)cyclopentan-1-one
CID 64722631
(2R)-5-(benzenesulfonyl)-2-methylcyclohexan-1-one
CID 167093009
(4-methylcyclohexyl)sulfonylbenzene
CID 10537916
(1S,5R)-3-(benzenesulfonyl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octane
CID 97417329
[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzene
CID 102011153
3-(benzenesulfonyl)piperidine;ethane
CID 142376077
4-(benzenesulfonyl)-1-(3-chloro-4-methylphenyl)sulfonylpiperidine
CID 90589474
(4R)-4-(benzenesulfonyl)azetidin-2-one
CID 51374299
3-(benzenesulfonyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 90584959
(3-fluorocyclohexyl)sulfonylbenzene
CID 66796259
(5-tert-butylcyclohexen-1-yl)sulfonylbenzene
CID 10826479

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohex-3-en-1-yl)sulfonylbenzene?
The IUPAC name of (3-methylcyclohex-3-en-1-yl)sulfonylbenzene (CID 13330028) is (3-methylcyclohex-3-en-1-yl)sulfonylbenzene.
What is the SMILES notation for (3-methylcyclohex-3-en-1-yl)sulfonylbenzene?
The canonical SMILES for (3-methylcyclohex-3-en-1-yl)sulfonylbenzene is CC1=CCCC(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3-methylcyclohex-3-en-1-yl)sulfonylbenzene?
The InChIKey is SVVPDPWBJHSLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-11-6-5-9-13(10-11)16(14,15)12-7-3-2-4-8-12/h2-4,6-8,13H,5,9-10H2,1H3.
What are the key properties of (3-methylcyclohex-3-en-1-yl)sulfonylbenzene?
(3-methylcyclohex-3-en-1-yl)sulfonylbenzene has a molecular weight of 236.34 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohex-3-en-1-yl)sulfonylbenzene is sourced from PubChem (CID 13330028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).