3-(benzenesulfinylmethyl)-2,4-dimethyl-2-(phenylsulfanylmethyl)cyclohex-3-en-1-one

C22H24O2S2 — CID 11014489

IUPAC3-(benzenesulfinylmethyl)-2,4-dimethyl-2-(phenylsulfanylmethyl)cyclohex-3-en-1-one
SMILESCC1=C(CS(=O)c2ccccc2)C(C)(CSc2ccccc2)C(=O)CC1
InChIInChI=1S/C22H24O2S2/c1-17-13-14-21(23)22(2,16-25-18-9-5-3-6-10-18)20(17)15-26(24)19-11-7-4-8-12-19/h3-12H,13-16H2,1-2H3
InChIKeyCHMJAVPHNINGLS-UHFFFAOYSA-N
MW384.57 g/mol
LogP5.27
Rot. Bonds6

About 3-(benzenesulfinylmethyl)-2,4-dimethyl-2-(phenylsulfanylmethyl)cyclohex-3-en-1-one

3-(benzenesulfinylmethyl)-2,4-dimethyl-2-(phenylsulfanylmethyl)cyclohex-3-en-1-one (PubChem CID 11014489) has the molecular formula C22H24O2S2 and a molecular weight of 384.57 g/mol. Its IUPAC name is 3-(benzenesulfinylmethyl)-2,4-dimethyl-2-(phenylsulfanylmethyl)cyclohex-3-en-1-one.

Molecular Properties

Compound Name3-(benzenesulfinylmethyl)-2,4-dimethyl-2-(phenylsulfanylmethyl)cyclohex-3-en-1-one
PubChem CID11014489
Molecular FormulaC22H24O2S2
Molecular Weight384.57 g/mol
Exact Mass384.12
IUPAC Name3-(benzenesulfinylmethyl)-2,4-dimethyl-2-(phenylsulfanylmethyl)cyclohex-3-en-1-one
SMILESCC1=C(CS(=O)c2ccccc2)C(C)(CSc2ccccc2)C(=O)CC1
InChIInChI=1S/C22H24O2S2/c1-17-13-14-21(23)22(2,16-25-18-9-5-3-6-10-18)20(17)15-26(24)19-11-7-4-8-12-19/h3-12H,13-16H2,1-2H3
InChIKeyCHMJAVPHNINGLS-UHFFFAOYSA-N
XLogP5.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.57
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinylmethyl)-2,4-dimethyl-2-(phenylsulfanylmethyl)cyclohex-3-en-1-one?
The IUPAC name of 3-(benzenesulfinylmethyl)-2,4-dimethyl-2-(phenylsulfanylmethyl)cyclohex-3-en-1-one (CID 11014489) is 3-(benzenesulfinylmethyl)-2,4-dimethyl-2-(phenylsulfanylmethyl)cyclohex-3-en-1-one.
What is the SMILES notation for 3-(benzenesulfinylmethyl)-2,4-dimethyl-2-(phenylsulfanylmethyl)cyclohex-3-en-1-one?
The canonical SMILES for 3-(benzenesulfinylmethyl)-2,4-dimethyl-2-(phenylsulfanylmethyl)cyclohex-3-en-1-one is CC1=C(CS(=O)c2ccccc2)C(C)(CSc2ccccc2)C(=O)CC1.
What is the InChIKey of 3-(benzenesulfinylmethyl)-2,4-dimethyl-2-(phenylsulfanylmethyl)cyclohex-3-en-1-one?
The InChIKey is CHMJAVPHNINGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O2S2/c1-17-13-14-21(23)22(2,16-25-18-9-5-3-6-10-18)20(17)15-26(24)19-11-7-4-8-12-19/h3-12H,13-16H2,1-2H3.
What are the key properties of 3-(benzenesulfinylmethyl)-2,4-dimethyl-2-(phenylsulfanylmethyl)cyclohex-3-en-1-one?
3-(benzenesulfinylmethyl)-2,4-dimethyl-2-(phenylsulfanylmethyl)cyclohex-3-en-1-one has a molecular weight of 384.57 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinylmethyl)-2,4-dimethyl-2-(phenylsulfanylmethyl)cyclohex-3-en-1-one is sourced from PubChem (CID 11014489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).