3-(benzenesulfinyl)-2-methylcyclopentan-1-one

C12H14O2S — CID 64909171

IUPAC3-(benzenesulfinyl)-2-methylcyclopentan-1-one
SMILESCC1C(=O)CCC1S(=O)c1ccccc1
InChIInChI=1S/C12H14O2S/c1-9-11(13)7-8-12(9)15(14)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3
InChIKeyLISODAKBYQPINH-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.16
Rot. Bonds2

About 3-(benzenesulfinyl)-2-methylcyclopentan-1-one

3-(benzenesulfinyl)-2-methylcyclopentan-1-one (PubChem CID 64909171) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-(benzenesulfinyl)-2-methylcyclopentan-1-one.

Molecular Properties

Compound Name3-(benzenesulfinyl)-2-methylcyclopentan-1-one
PubChem CID64909171
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name3-(benzenesulfinyl)-2-methylcyclopentan-1-one
SMILESCC1C(=O)CCC1S(=O)c1ccccc1
InChIInChI=1S/C12H14O2S/c1-9-11(13)7-8-12(9)15(14)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3
InChIKeyLISODAKBYQPINH-UHFFFAOYSA-N
XLogP2.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-Benzenesulfonylpentan-2-one
CID 345621
2-Methyl-3-(phenylsulfanyl)cyclopentan-1-one
CID 64904469
3-(((4-Fluorophenyl)sulfonyl)methyl)cyclopentan-1-one
CID 134820878
3-Methyl-1-phenylsulfanyl-butan-2-one
CID 551265
Cyclopentanone, 2-(phenylthio)-
CID 586052
1-(Benzenesulfinyl)propan-2-one
CID 5314265
Cyclopentanone, 3-(phenylthio)-
CID 10954397
2-(Phenylsulfinyl)cyclohexanone
CID 10955161
1-[6-(Benzenesulfonyl)cyclohex-3-en-1-yl]-2,2,2-trifluoroethanone
CID 134852679
2-(2,2-Bis-benzenesulfonyl-ethyl)-cyclopentanone
CID 555498
2-[(3Z)-4-(phenylsulfanyl)-3-butenyl]cyclopentanone
CID 10037582
2-[(E)-4-(benzenesulfinyl)but-3-enyl]cyclopentan-1-one
CID 10264704

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinyl)-2-methylcyclopentan-1-one?
The IUPAC name of 3-(benzenesulfinyl)-2-methylcyclopentan-1-one (CID 64909171) is 3-(benzenesulfinyl)-2-methylcyclopentan-1-one.
What is the SMILES notation for 3-(benzenesulfinyl)-2-methylcyclopentan-1-one?
The canonical SMILES for 3-(benzenesulfinyl)-2-methylcyclopentan-1-one is CC1C(=O)CCC1S(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfinyl)-2-methylcyclopentan-1-one?
The InChIKey is LISODAKBYQPINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-9-11(13)7-8-12(9)15(14)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3.
What are the key properties of 3-(benzenesulfinyl)-2-methylcyclopentan-1-one?
3-(benzenesulfinyl)-2-methylcyclopentan-1-one has a molecular weight of 222.31 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)-2-methylcyclopentan-1-one is sourced from PubChem (CID 64909171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).