dimethyl 2-[2-(benzenesulfinyl)-2-(cyclohexen-1-yl)ethyl]propanedioate

C19H24O5S — CID 10090187

IUPACdimethyl 2-[2-(benzenesulfinyl)-2-(cyclohexen-1-yl)ethyl]propanedioate
SMILESCOC(=O)C(CC(C1=CCCCC1)S(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C19H24O5S/c1-23-18(20)16(19(21)24-2)13-17(14-9-5-3-6-10-14)25(22)15-11-7-4-8-12-15/h4,7-9,11-12,16-17H,3,5-6,10,13H2,1-2H3
InChIKeyJCCFHLMAGLGJKS-UHFFFAOYSA-N
MW364.46 g/mol
LogP3.02
Rot. Bonds7

About dimethyl 2-[2-(benzenesulfinyl)-2-(cyclohexen-1-yl)ethyl]propanedioate

dimethyl 2-[2-(benzenesulfinyl)-2-(cyclohexen-1-yl)ethyl]propanedioate (PubChem CID 10090187) has the molecular formula C19H24O5S and a molecular weight of 364.46 g/mol. Its IUPAC name is dimethyl 2-[2-(benzenesulfinyl)-2-(cyclohexen-1-yl)ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(benzenesulfinyl)-2-(cyclohexen-1-yl)ethyl]propanedioate
PubChem CID10090187
Molecular FormulaC19H24O5S
Molecular Weight364.46 g/mol
Exact Mass364.13
IUPAC Namedimethyl 2-[2-(benzenesulfinyl)-2-(cyclohexen-1-yl)ethyl]propanedioate
SMILESCOC(=O)C(CC(C1=CCCCC1)S(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C19H24O5S/c1-23-18(20)16(19(21)24-2)13-17(14-9-5-3-6-10-14)25(22)15-11-7-4-8-12-15/h4,7-9,11-12,16-17H,3,5-6,10,13H2,1-2H3
InChIKeyJCCFHLMAGLGJKS-UHFFFAOYSA-N
XLogP3.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-(benzenesulfinyl)-3-(2,2-dimethyl-6-oxocyclohexyl)propanoate
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CID 57035955

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(benzenesulfinyl)-2-(cyclohexen-1-yl)ethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(benzenesulfinyl)-2-(cyclohexen-1-yl)ethyl]propanedioate (CID 10090187) is dimethyl 2-[2-(benzenesulfinyl)-2-(cyclohexen-1-yl)ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(benzenesulfinyl)-2-(cyclohexen-1-yl)ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(benzenesulfinyl)-2-(cyclohexen-1-yl)ethyl]propanedioate is COC(=O)C(CC(C1=CCCCC1)S(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(benzenesulfinyl)-2-(cyclohexen-1-yl)ethyl]propanedioate?
The InChIKey is JCCFHLMAGLGJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5S/c1-23-18(20)16(19(21)24-2)13-17(14-9-5-3-6-10-14)25(22)15-11-7-4-8-12-15/h4,7-9,11-12,16-17H,3,5-6,10,13H2,1-2H3.
What are the key properties of dimethyl 2-[2-(benzenesulfinyl)-2-(cyclohexen-1-yl)ethyl]propanedioate?
dimethyl 2-[2-(benzenesulfinyl)-2-(cyclohexen-1-yl)ethyl]propanedioate has a molecular weight of 364.46 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(benzenesulfinyl)-2-(cyclohexen-1-yl)ethyl]propanedioate is sourced from PubChem (CID 10090187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).