(2,6,6-trimethylcyclohexen-1-yl)methylsulfonylbenzene

C16H22O2S — CID 586248

IUPAC(2,6,6-trimethylcyclohexen-1-yl)methylsulfonylbenzene
SMILESCC1=C(CS(=O)(=O)c2ccccc2)C(C)(C)CCC1
InChIInChI=1S/C16H22O2S/c1-13-8-7-11-16(2,3)15(13)12-19(17,18)14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-12H2,1-3H3
InChIKeyWQRHISGXRFLGKQ-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.99
Rot. Bonds3

About (2,6,6-trimethylcyclohexen-1-yl)methylsulfonylbenzene

(2,6,6-trimethylcyclohexen-1-yl)methylsulfonylbenzene (PubChem CID 586248) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is (2,6,6-trimethylcyclohexen-1-yl)methylsulfonylbenzene.

Molecular Properties

Compound Name(2,6,6-trimethylcyclohexen-1-yl)methylsulfonylbenzene
PubChem CID586248
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name(2,6,6-trimethylcyclohexen-1-yl)methylsulfonylbenzene
SMILESCC1=C(CS(=O)(=O)c2ccccc2)C(C)(C)CCC1
InChIInChI=1S/C16H22O2S/c1-13-8-7-11-16(2,3)15(13)12-19(17,18)14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-12H2,1-3H3
InChIKeyWQRHISGXRFLGKQ-UHFFFAOYSA-N
XLogP3.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.99
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

SC-57666
CID 443373
Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665
Phenyl trans-Styryl Sulfone
CID 736143
1-Tert-butyl-4-(ethenesulfonyl)benzene
CID 879322
p-Tolyl methyl sulfone
CID 18521
5-(4-Fluorophenyl)-6-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 9851770
1-Methyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 10403254
((3-Phenylpropyl)sulfonyl)benzene
CID 97180
Benzo(b)thiophene 1,1-dioxide, 3-methyl-
CID 138741

Frequently Asked Questions

What is the IUPAC name of (2,6,6-trimethylcyclohexen-1-yl)methylsulfonylbenzene?
The IUPAC name of (2,6,6-trimethylcyclohexen-1-yl)methylsulfonylbenzene (CID 586248) is (2,6,6-trimethylcyclohexen-1-yl)methylsulfonylbenzene.
What is the SMILES notation for (2,6,6-trimethylcyclohexen-1-yl)methylsulfonylbenzene?
The canonical SMILES for (2,6,6-trimethylcyclohexen-1-yl)methylsulfonylbenzene is CC1=C(CS(=O)(=O)c2ccccc2)C(C)(C)CCC1.
What is the InChIKey of (2,6,6-trimethylcyclohexen-1-yl)methylsulfonylbenzene?
The InChIKey is WQRHISGXRFLGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-13-8-7-11-16(2,3)15(13)12-19(17,18)14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-12H2,1-3H3.
What are the key properties of (2,6,6-trimethylcyclohexen-1-yl)methylsulfonylbenzene?
(2,6,6-trimethylcyclohexen-1-yl)methylsulfonylbenzene has a molecular weight of 278.42 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6,6-trimethylcyclohexen-1-yl)methylsulfonylbenzene is sourced from PubChem (CID 586248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).