2-methyl-3-(4-methylphenyl)sulfinylcyclopentan-1-one

C13H16O2S — CID 64909174

IUPAC2-methyl-3-(4-methylphenyl)sulfinylcyclopentan-1-one
SMILESCc1ccc(S(=O)C2CCC(=O)C2C)cc1
InChIInChI=1S/C13H16O2S/c1-9-3-5-11(6-4-9)16(15)13-8-7-12(14)10(13)2/h3-6,10,13H,7-8H2,1-2H3
InChIKeyPQCDXAXQQUUJSO-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.47
Rot. Bonds2

About 2-methyl-3-(4-methylphenyl)sulfinylcyclopentan-1-one

2-methyl-3-(4-methylphenyl)sulfinylcyclopentan-1-one (PubChem CID 64909174) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-methyl-3-(4-methylphenyl)sulfinylcyclopentan-1-one.

Molecular Properties

Compound Name2-methyl-3-(4-methylphenyl)sulfinylcyclopentan-1-one
PubChem CID64909174
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name2-methyl-3-(4-methylphenyl)sulfinylcyclopentan-1-one
SMILESCc1ccc(S(=O)C2CCC(=O)C2C)cc1
InChIInChI=1S/C13H16O2S/c1-9-3-5-11(6-4-9)16(15)13-8-7-12(14)10(13)2/h3-6,10,13H,7-8H2,1-2H3
InChIKeyPQCDXAXQQUUJSO-UHFFFAOYSA-N
XLogP2.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylphenyl)sulfinylcyclopentan-1-one?
The IUPAC name of 2-methyl-3-(4-methylphenyl)sulfinylcyclopentan-1-one (CID 64909174) is 2-methyl-3-(4-methylphenyl)sulfinylcyclopentan-1-one.
What is the SMILES notation for 2-methyl-3-(4-methylphenyl)sulfinylcyclopentan-1-one?
The canonical SMILES for 2-methyl-3-(4-methylphenyl)sulfinylcyclopentan-1-one is Cc1ccc(S(=O)C2CCC(=O)C2C)cc1.
What is the InChIKey of 2-methyl-3-(4-methylphenyl)sulfinylcyclopentan-1-one?
The InChIKey is PQCDXAXQQUUJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-9-3-5-11(6-4-9)16(15)13-8-7-12(14)10(13)2/h3-6,10,13H,7-8H2,1-2H3.
What are the key properties of 2-methyl-3-(4-methylphenyl)sulfinylcyclopentan-1-one?
2-methyl-3-(4-methylphenyl)sulfinylcyclopentan-1-one has a molecular weight of 236.34 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylphenyl)sulfinylcyclopentan-1-one is sourced from PubChem (CID 64909174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).