1-methyl-4-(3,4,4-trimethyl-2-methylsulfonylcyclohexen-1-yl)benzene

C17H24O2S — CID 71157873

IUPAC1-methyl-4-(3,4,4-trimethyl-2-methylsulfonylcyclohexen-1-yl)benzene
SMILESCc1ccc(C2=C(S(C)(=O)=O)C(C)C(C)(C)CC2)cc1
InChIInChI=1S/C17H24O2S/c1-12-6-8-14(9-7-12)15-10-11-17(3,4)13(2)16(15)20(5,18)19/h6-9,13H,10-11H2,1-5H3
InChIKeyCBSVJNZAHNORFG-UHFFFAOYSA-N
MW292.44 g/mol
LogP4.21
Rot. Bonds2

About 1-methyl-4-(3,4,4-trimethyl-2-methylsulfonylcyclohexen-1-yl)benzene

1-methyl-4-(3,4,4-trimethyl-2-methylsulfonylcyclohexen-1-yl)benzene (PubChem CID 71157873) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is 1-methyl-4-(3,4,4-trimethyl-2-methylsulfonylcyclohexen-1-yl)benzene.

Molecular Properties

Compound Name1-methyl-4-(3,4,4-trimethyl-2-methylsulfonylcyclohexen-1-yl)benzene
PubChem CID71157873
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name1-methyl-4-(3,4,4-trimethyl-2-methylsulfonylcyclohexen-1-yl)benzene
SMILESCc1ccc(C2=C(S(C)(=O)=O)C(C)C(C)(C)CC2)cc1
InChIInChI=1S/C17H24O2S/c1-12-6-8-14(9-7-12)15-10-11-17(3,4)13(2)16(15)20(5,18)19/h6-9,13H,10-11H2,1-5H3
InChIKeyCBSVJNZAHNORFG-UHFFFAOYSA-N
XLogP4.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3,4,4-trimethyl-2-methylsulfonylcyclohexen-1-yl)benzene?
The IUPAC name of 1-methyl-4-(3,4,4-trimethyl-2-methylsulfonylcyclohexen-1-yl)benzene (CID 71157873) is 1-methyl-4-(3,4,4-trimethyl-2-methylsulfonylcyclohexen-1-yl)benzene.
What is the SMILES notation for 1-methyl-4-(3,4,4-trimethyl-2-methylsulfonylcyclohexen-1-yl)benzene?
The canonical SMILES for 1-methyl-4-(3,4,4-trimethyl-2-methylsulfonylcyclohexen-1-yl)benzene is Cc1ccc(C2=C(S(C)(=O)=O)C(C)C(C)(C)CC2)cc1.
What is the InChIKey of 1-methyl-4-(3,4,4-trimethyl-2-methylsulfonylcyclohexen-1-yl)benzene?
The InChIKey is CBSVJNZAHNORFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-12-6-8-14(9-7-12)15-10-11-17(3,4)13(2)16(15)20(5,18)19/h6-9,13H,10-11H2,1-5H3.
What are the key properties of 1-methyl-4-(3,4,4-trimethyl-2-methylsulfonylcyclohexen-1-yl)benzene?
1-methyl-4-(3,4,4-trimethyl-2-methylsulfonylcyclohexen-1-yl)benzene has a molecular weight of 292.44 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3,4,4-trimethyl-2-methylsulfonylcyclohexen-1-yl)benzene is sourced from PubChem (CID 71157873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).