2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]cyclopentan-1-one

C15H20O3S — CID 79577406

IUPAC2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]cyclopentan-1-one
SMILESCc1cccc(CS(=O)(=O)CCC2CCCC2=O)c1
InChIInChI=1S/C15H20O3S/c1-12-4-2-5-13(10-12)11-19(17,18)9-8-14-6-3-7-15(14)16/h2,4-5,10,14H,3,6-9,11H2,1H3
InChIKeyIQJYOCJHUWWCLJ-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.67
Rot. Bonds5

About 2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]cyclopentan-1-one

2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]cyclopentan-1-one (PubChem CID 79577406) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]cyclopentan-1-one
PubChem CID79577406
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]cyclopentan-1-one
SMILESCc1cccc(CS(=O)(=O)CCC2CCCC2=O)c1
InChIInChI=1S/C15H20O3S/c1-12-4-2-5-13(10-12)11-19(17,18)9-8-14-6-3-7-15(14)16/h2,4-5,10,14H,3,6-9,11H2,1H3
InChIKeyIQJYOCJHUWWCLJ-UHFFFAOYSA-N
XLogP2.67
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methylphenyl)methyl]cyclohexan-1-one
CID 15472354
2-[2-(4-methylphenyl)sulfonylethyl]cyclopentan-1-one
CID 79576948
2-[2-(N,3-dimethylanilino)ethyl]cyclopentan-1-one
CID 79570431
1-methoxy-3-methylbenzene;2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
CID 145337501
N-cyclohexyl-N-methyl-2-[(3-methylphenyl)methylsulfonyl]acetamide
CID 78852248
2-[(3-methylphenyl)methylsulfonyl]acetaldehyde
CID 66221981
2-[(4-methylphenyl)methyl]cyclopentan-1-one
CID 18714737
3-[(3-methylphenyl)methyl]cyclohexan-1-one
CID 64520140
1-cyclohexyl-N-methyl-2-[(3-methylphenyl)methylsulfonyl]ethanamine
CID 104754194
2,2-dimethyl-5-[(3-methylphenyl)methylsulfonyl]pentan-1-amine
CID 65263400
1-(3-azidopropylsulfonylmethyl)-3-methylbenzene
CID 62766412
3-[(3-methylphenyl)methyl]azepan-2-one
CID 104679648

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]cyclopentan-1-one?
The IUPAC name of 2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]cyclopentan-1-one (CID 79577406) is 2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]cyclopentan-1-one.
What is the SMILES notation for 2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]cyclopentan-1-one?
The canonical SMILES for 2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]cyclopentan-1-one is Cc1cccc(CS(=O)(=O)CCC2CCCC2=O)c1.
What is the InChIKey of 2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]cyclopentan-1-one?
The InChIKey is IQJYOCJHUWWCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-12-4-2-5-13(10-12)11-19(17,18)9-8-14-6-3-7-15(14)16/h2,4-5,10,14H,3,6-9,11H2,1H3.
What are the key properties of 2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]cyclopentan-1-one?
2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]cyclopentan-1-one has a molecular weight of 280.39 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methylphenyl)methylsulfonyl]ethyl]cyclopentan-1-one is sourced from PubChem (CID 79577406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).