3-[2-(benzenesulfinyl)ethyl]cyclohex-2-en-1-one

C14H16O2S — CID 11565035

IUPAC3-[2-(benzenesulfinyl)ethyl]cyclohex-2-en-1-one
SMILESO=C1C=C(CCS(=O)c2ccccc2)CCC1
InChIInChI=1S/C14H16O2S/c15-13-6-4-5-12(11-13)9-10-17(16)14-7-2-1-3-8-14/h1-3,7-8,11H,4-6,9-10H2
InChIKeySOWRUVZDHNLZAW-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.86
Rot. Bonds4

About 3-[2-(benzenesulfinyl)ethyl]cyclohex-2-en-1-one

3-[2-(benzenesulfinyl)ethyl]cyclohex-2-en-1-one (PubChem CID 11565035) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-[2-(benzenesulfinyl)ethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[2-(benzenesulfinyl)ethyl]cyclohex-2-en-1-one
PubChem CID11565035
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name3-[2-(benzenesulfinyl)ethyl]cyclohex-2-en-1-one
SMILESO=C1C=C(CCS(=O)c2ccccc2)CCC1
InChIInChI=1S/C14H16O2S/c15-13-6-4-5-12(11-13)9-10-17(16)14-7-2-1-3-8-14/h1-3,7-8,11H,4-6,9-10H2
InChIKeySOWRUVZDHNLZAW-UHFFFAOYSA-N
XLogP2.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfinyl)ethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-[2-(benzenesulfinyl)ethyl]cyclohex-2-en-1-one (CID 11565035) is 3-[2-(benzenesulfinyl)ethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[2-(benzenesulfinyl)ethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[2-(benzenesulfinyl)ethyl]cyclohex-2-en-1-one is O=C1C=C(CCS(=O)c2ccccc2)CCC1.
What is the InChIKey of 3-[2-(benzenesulfinyl)ethyl]cyclohex-2-en-1-one?
The InChIKey is SOWRUVZDHNLZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c15-13-6-4-5-12(11-13)9-10-17(16)14-7-2-1-3-8-14/h1-3,7-8,11H,4-6,9-10H2.
What are the key properties of 3-[2-(benzenesulfinyl)ethyl]cyclohex-2-en-1-one?
3-[2-(benzenesulfinyl)ethyl]cyclohex-2-en-1-one has a molecular weight of 248.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfinyl)ethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 11565035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).