1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene

C15H22O2S — CID 157322194

IUPAC1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene
SMILESCc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@H]2C)cc1
InChIInChI=1S/C15H22O2S/c1-12-7-9-15(10-8-12)18(16,17)11-14-6-4-3-5-13(14)2/h7-10,13-14H,3-6,11H2,1-2H3/t13-,14+/m1/s1
InChIKeyAUNWERPCGHLPEB-KGLIPLIRSA-N
MW266.41 g/mol
LogP3.60
Rot. Bonds3

About 1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene

1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene (PubChem CID 157322194) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene
PubChem CID157322194
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Name1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene
SMILESCc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@H]2C)cc1
InChIInChI=1S/C15H22O2S/c1-12-7-9-15(10-8-12)18(16,17)11-14-6-4-3-5-13(14)2/h7-10,13-14H,3-6,11H2,1-2H3/t13-,14+/m1/s1
InChIKeyAUNWERPCGHLPEB-KGLIPLIRSA-N
XLogP3.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene?
The IUPAC name of 1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene (CID 157322194) is 1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene.
What is the SMILES notation for 1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene?
The canonical SMILES for 1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene is Cc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@H]2C)cc1.
What is the InChIKey of 1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene?
The InChIKey is AUNWERPCGHLPEB-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H22O2S/c1-12-7-9-15(10-8-12)18(16,17)11-14-6-4-3-5-13(14)2/h7-10,13-14H,3-6,11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene?
1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene has a molecular weight of 266.41 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene is sourced from PubChem (CID 157322194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).