[2-(benzenesulfinylmethyl)-3,3-dimethylcyclohexen-1-yl]methyl benzoate

C23H26O3S — CID 1045417

IUPAC[2-(benzenesulfinylmethyl)-3,3-dimethylcyclohexen-1-yl]methyl benzoate
SMILESCC1(C)CCCC(COC(=O)c2ccccc2)=C1CS(=O)c1ccccc1
InChIInChI=1S/C23H26O3S/c1-23(2)15-9-12-19(16-26-22(24)18-10-5-3-6-11-18)21(23)17-27(25)20-13-7-4-8-14-20/h3-8,10-11,13-14H,9,12,15-17H2,1-2H3
InChIKeyGJWGHPLDLXTFDJ-UHFFFAOYSA-N
MW382.52 g/mol
LogP5.16
Rot. Bonds6

About [2-(benzenesulfinylmethyl)-3,3-dimethylcyclohexen-1-yl]methyl benzoate

[2-(benzenesulfinylmethyl)-3,3-dimethylcyclohexen-1-yl]methyl benzoate (PubChem CID 1045417) has the molecular formula C23H26O3S and a molecular weight of 382.52 g/mol. Its IUPAC name is [2-(benzenesulfinylmethyl)-3,3-dimethylcyclohexen-1-yl]methyl benzoate.

Molecular Properties

Compound Name[2-(benzenesulfinylmethyl)-3,3-dimethylcyclohexen-1-yl]methyl benzoate
PubChem CID1045417
Molecular FormulaC23H26O3S
Molecular Weight382.52 g/mol
Exact Mass382.16
IUPAC Name[2-(benzenesulfinylmethyl)-3,3-dimethylcyclohexen-1-yl]methyl benzoate
SMILESCC1(C)CCCC(COC(=O)c2ccccc2)=C1CS(=O)c1ccccc1
InChIInChI=1S/C23H26O3S/c1-23(2)15-9-12-19(16-26-22(24)18-10-5-3-6-11-18)21(23)17-27(25)20-13-7-4-8-14-20/h3-8,10-11,13-14H,9,12,15-17H2,1-2H3
InChIKeyGJWGHPLDLXTFDJ-UHFFFAOYSA-N
XLogP5.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-methylcyclopropyl)methyl benzoate
CID 10465127
[2-(1-methylindol-2-yl)cyclohexen-1-yl]methyl benzoate
CID 10246979
(1-methylcyclopropyl) benzoate
CID 14416714
1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid
CID 174589063
benzyl benzoate
CID 2345
[1-(methylamino)cyclopropyl]methyl benzoate
CID 155255956
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl benzoate
CID 11868389
[2-hydroxy-3-(2-methylcyclohexen-1-yl)propyl] benzoate
CID 135041313
1,3-dioxol-4-ylmethyl benzoate
CID 175693706
2,3,4,5-tetrahydro-1H-azepin-7-ylmethyl benzoate
CID 101154394
[(2S)-2-[(4-methylphenyl)sulfinylmethyl]oxiran-2-yl]methyl benzoate
CID 23241021
benzyl acetate;benzyl benzoate
CID 158805672

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfinylmethyl)-3,3-dimethylcyclohexen-1-yl]methyl benzoate?
The IUPAC name of [2-(benzenesulfinylmethyl)-3,3-dimethylcyclohexen-1-yl]methyl benzoate (CID 1045417) is [2-(benzenesulfinylmethyl)-3,3-dimethylcyclohexen-1-yl]methyl benzoate.
What is the SMILES notation for [2-(benzenesulfinylmethyl)-3,3-dimethylcyclohexen-1-yl]methyl benzoate?
The canonical SMILES for [2-(benzenesulfinylmethyl)-3,3-dimethylcyclohexen-1-yl]methyl benzoate is CC1(C)CCCC(COC(=O)c2ccccc2)=C1CS(=O)c1ccccc1.
What is the InChIKey of [2-(benzenesulfinylmethyl)-3,3-dimethylcyclohexen-1-yl]methyl benzoate?
The InChIKey is GJWGHPLDLXTFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3S/c1-23(2)15-9-12-19(16-26-22(24)18-10-5-3-6-11-18)21(23)17-27(25)20-13-7-4-8-14-20/h3-8,10-11,13-14H,9,12,15-17H2,1-2H3.
What are the key properties of [2-(benzenesulfinylmethyl)-3,3-dimethylcyclohexen-1-yl]methyl benzoate?
[2-(benzenesulfinylmethyl)-3,3-dimethylcyclohexen-1-yl]methyl benzoate has a molecular weight of 382.52 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfinylmethyl)-3,3-dimethylcyclohexen-1-yl]methyl benzoate is sourced from PubChem (CID 1045417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).