[2-[(4R)-2-(benzenesulfinylmethyl)-4,5,5-trimethylcyclopenten-1-yl]-2-oxoethyl] acetate

C19H24O4S — CID 135012754

IUPAC[2-[(4R)-2-(benzenesulfinylmethyl)-4,5,5-trimethylcyclopenten-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1=C(CS(=O)c2ccccc2)C[C@@H](C)C1(C)C
InChIInChI=1S/C19H24O4S/c1-13-10-15(12-24(22)16-8-6-5-7-9-16)18(19(13,3)4)17(21)11-23-14(2)20/h5-9,13H,10-12H2,1-4H3/t13-,24?/m1/s1
InChIKeyKAROGAZIYGJEQM-SGZRZGDHSA-N
MW348.46 g/mol
LogP3.29
Rot. Bonds6

About [2-[(4R)-2-(benzenesulfinylmethyl)-4,5,5-trimethylcyclopenten-1-yl]-2-oxoethyl] acetate

[2-[(4R)-2-(benzenesulfinylmethyl)-4,5,5-trimethylcyclopenten-1-yl]-2-oxoethyl] acetate (PubChem CID 135012754) has the molecular formula C19H24O4S and a molecular weight of 348.46 g/mol. Its IUPAC name is [2-[(4R)-2-(benzenesulfinylmethyl)-4,5,5-trimethylcyclopenten-1-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(4R)-2-(benzenesulfinylmethyl)-4,5,5-trimethylcyclopenten-1-yl]-2-oxoethyl] acetate
PubChem CID135012754
Molecular FormulaC19H24O4S
Molecular Weight348.46 g/mol
Exact Mass348.14
IUPAC Name[2-[(4R)-2-(benzenesulfinylmethyl)-4,5,5-trimethylcyclopenten-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1=C(CS(=O)c2ccccc2)C[C@@H](C)C1(C)C
InChIInChI=1S/C19H24O4S/c1-13-10-15(12-24(22)16-8-6-5-7-9-16)18(19(13,3)4)17(21)11-23-14(2)20/h5-9,13H,10-12H2,1-4H3/t13-,24?/m1/s1
InChIKeyKAROGAZIYGJEQM-SGZRZGDHSA-N
XLogP3.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[(4R)-2-(benzenesulfinylmethyl)-4,5,5-trimethylcyclopenten-1-yl]-2-oxoethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
CID 11335894
methyl (2R)-2-[(1S)-2-(benzenesulfinylmethyl)-3-methylcyclopent-2-en-1-yl]propanoate
CID 11381234
(4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione
CID 57326845
[2-[(1R,3R,5Z)-5-(benzenesulfinylmethylidene)-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
CID 135012367
[2-[(3R,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
CID 135012489
[2-[(1S,5R)-5-[bis(benzenesulfinyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
CID 135012635
[2-[(1S,5R)-5-[bis(phenylsulfanyl)methyl]-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
CID 135012637
methyl (1R,2S,4S,7E,11S)-7,11-dimethyl-3,13-dioxo-2-[(R)-phenylsulfinyl]-4-propan-2-ylcyclotetradec-7-ene-1-carboxylate
CID 139090282
2-(Benzenesulfinyl)ethyl 2-oxo-2-phenylacetate
CID 10662112
Ethyl 4-(1-methyl-2-oxocyclopentyl)-4-phenylsulfanylbutanoate
CID 10980154
Mxmmoyddylyftk-uhfffaoysa-
CID 12587250
Qnvletjunnkwqu-uhfffaoysa-
CID 12587251

Frequently Asked Questions

What is the IUPAC name of [2-[(4R)-2-(benzenesulfinylmethyl)-4,5,5-trimethylcyclopenten-1-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(4R)-2-(benzenesulfinylmethyl)-4,5,5-trimethylcyclopenten-1-yl]-2-oxoethyl] acetate (CID 135012754) is [2-[(4R)-2-(benzenesulfinylmethyl)-4,5,5-trimethylcyclopenten-1-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(4R)-2-(benzenesulfinylmethyl)-4,5,5-trimethylcyclopenten-1-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(4R)-2-(benzenesulfinylmethyl)-4,5,5-trimethylcyclopenten-1-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)C1=C(CS(=O)c2ccccc2)C[C@@H](C)C1(C)C.
What is the InChIKey of [2-[(4R)-2-(benzenesulfinylmethyl)-4,5,5-trimethylcyclopenten-1-yl]-2-oxoethyl] acetate?
The InChIKey is KAROGAZIYGJEQM-SGZRZGDHSA-N. The full InChI is InChI=1S/C19H24O4S/c1-13-10-15(12-24(22)16-8-6-5-7-9-16)18(19(13,3)4)17(21)11-23-14(2)20/h5-9,13H,10-12H2,1-4H3/t13-,24?/m1/s1.
What are the key properties of [2-[(4R)-2-(benzenesulfinylmethyl)-4,5,5-trimethylcyclopenten-1-yl]-2-oxoethyl] acetate?
[2-[(4R)-2-(benzenesulfinylmethyl)-4,5,5-trimethylcyclopenten-1-yl]-2-oxoethyl] acetate has a molecular weight of 348.46 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4R)-2-(benzenesulfinylmethyl)-4,5,5-trimethylcyclopenten-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 135012754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).