1-[(3,4-dimethylphenyl)methyl]-2-methylsulfonylcyclopentan-1-ol

C15H22O3S — CID 65050312

IUPAC1-[(3,4-dimethylphenyl)methyl]-2-methylsulfonylcyclopentan-1-ol
SMILESCc1ccc(CC2(O)CCCC2S(C)(=O)=O)cc1C
InChIInChI=1S/C15H22O3S/c1-11-6-7-13(9-12(11)2)10-15(16)8-4-5-14(15)19(3,17)18/h6-7,9,14,16H,4-5,8,10H2,1-3H3
InChIKeyOEPBQMBPYQTQDA-UHFFFAOYSA-N
MW282.40 g/mol
LogP2.17
Rot. Bonds3

About 1-[(3,4-dimethylphenyl)methyl]-2-methylsulfonylcyclopentan-1-ol

1-[(3,4-dimethylphenyl)methyl]-2-methylsulfonylcyclopentan-1-ol (PubChem CID 65050312) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is 1-[(3,4-dimethylphenyl)methyl]-2-methylsulfonylcyclopentan-1-ol.

Molecular Properties

Compound Name1-[(3,4-dimethylphenyl)methyl]-2-methylsulfonylcyclopentan-1-ol
PubChem CID65050312
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name1-[(3,4-dimethylphenyl)methyl]-2-methylsulfonylcyclopentan-1-ol
SMILESCc1ccc(CC2(O)CCCC2S(C)(=O)=O)cc1C
InChIInChI=1S/C15H22O3S/c1-11-6-7-13(9-12(11)2)10-15(16)8-4-5-14(15)19(3,17)18/h6-7,9,14,16H,4-5,8,10H2,1-3H3
InChIKeyOEPBQMBPYQTQDA-UHFFFAOYSA-N
XLogP2.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethylphenyl)methyl]-2-methylsulfonylcyclopentan-1-ol?
The IUPAC name of 1-[(3,4-dimethylphenyl)methyl]-2-methylsulfonylcyclopentan-1-ol (CID 65050312) is 1-[(3,4-dimethylphenyl)methyl]-2-methylsulfonylcyclopentan-1-ol.
What is the SMILES notation for 1-[(3,4-dimethylphenyl)methyl]-2-methylsulfonylcyclopentan-1-ol?
The canonical SMILES for 1-[(3,4-dimethylphenyl)methyl]-2-methylsulfonylcyclopentan-1-ol is Cc1ccc(CC2(O)CCCC2S(C)(=O)=O)cc1C.
What is the InChIKey of 1-[(3,4-dimethylphenyl)methyl]-2-methylsulfonylcyclopentan-1-ol?
The InChIKey is OEPBQMBPYQTQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-11-6-7-13(9-12(11)2)10-15(16)8-4-5-14(15)19(3,17)18/h6-7,9,14,16H,4-5,8,10H2,1-3H3.
What are the key properties of 1-[(3,4-dimethylphenyl)methyl]-2-methylsulfonylcyclopentan-1-ol?
1-[(3,4-dimethylphenyl)methyl]-2-methylsulfonylcyclopentan-1-ol has a molecular weight of 282.40 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethylphenyl)methyl]-2-methylsulfonylcyclopentan-1-ol is sourced from PubChem (CID 65050312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).