[2-[(1R,3R,5Z)-5-(benzenesulfinylmethylidene)-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate

C19H24O4S — CID 135012367

IUPAC[2-[(1R,3R,5Z)-5-(benzenesulfinylmethylidene)-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1/C(=C\S(=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/h5-9,12-13,18H,10-11H2,1-4H3/b15-12-/t13-,18-,24?/m1/s1
InChIKeyNSLCTUIXUAVZGS-AKWULAFFSA-N
MW348.46 g/mol
LogP3.49
Rot. Bonds5

About [2-[(1R,3R,5Z)-5-(benzenesulfinylmethylidene)-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate

[2-[(1R,3R,5Z)-5-(benzenesulfinylmethylidene)-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate (PubChem CID 135012367) has the molecular formula C19H24O4S and a molecular weight of 348.46 g/mol. Its IUPAC name is [2-[(1R,3R,5Z)-5-(benzenesulfinylmethylidene)-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(1R,3R,5Z)-5-(benzenesulfinylmethylidene)-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
PubChem CID135012367
Molecular FormulaC19H24O4S
Molecular Weight348.46 g/mol
Exact Mass348.14
IUPAC Name[2-[(1R,3R,5Z)-5-(benzenesulfinylmethylidene)-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@H]1/C(=C\S(=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/h5-9,12-13,18H,10-11H2,1-4H3/b15-12-/t13-,18-,24?/m1/s1
InChIKeyNSLCTUIXUAVZGS-AKWULAFFSA-N
XLogP3.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[(1R,3R,5Z)-5-(benzenesulfinylmethylidene)-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl(5r/s,6r/s)-6-{[(4 fluorophenyl)sulfanyl]methyl}spiro[2.4]-heptane-5-carboxylate
CID 69319826
methyl (2R)-2-[(1S)-2-(benzenesulfinylmethyl)-3-methylcyclopent-2-en-1-yl]propanoate
CID 11381234
methyl 2-oxo-2-[(1R,2S,5R,6S)-4-phenylsulfanyl-3-tricyclo[4.2.1.02,5]non-7-enyl]acetate
CID 134881495
Dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 135010749
cis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate
CID 135010750
[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
[2-[(4R)-2-(benzenesulfinylmethyl)-4,5,5-trimethylcyclopenten-1-yl]-2-oxoethyl] acetate
CID 135012754
ethyl 4-[(E)-2-(benzenesulfonyl)ethenyl]decanoate
CID 138971431
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
ethyl (1S,3S,5R)-3-(benzenesulfonyl)-1-phenylbicyclo[2.1.0]pentane-5-carboxylate
CID 162418874

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,3R,5Z)-5-(benzenesulfinylmethylidene)-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(1R,3R,5Z)-5-(benzenesulfinylmethylidene)-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate (CID 135012367) is [2-[(1R,3R,5Z)-5-(benzenesulfinylmethylidene)-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(1R,3R,5Z)-5-(benzenesulfinylmethylidene)-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(1R,3R,5Z)-5-(benzenesulfinylmethylidene)-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@H]1/C(=C\S(=O)c2ccccc2)C[C@@H](C)C1(C)C.
What is the InChIKey of [2-[(1R,3R,5Z)-5-(benzenesulfinylmethylidene)-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate?
The InChIKey is NSLCTUIXUAVZGS-AKWULAFFSA-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/h5-9,12-13,18H,10-11H2,1-4H3/b15-12-/t13-,18-,24?/m1/s1.
What are the key properties of [2-[(1R,3R,5Z)-5-(benzenesulfinylmethylidene)-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate?
[2-[(1R,3R,5Z)-5-(benzenesulfinylmethylidene)-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate has a molecular weight of 348.46 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,3R,5Z)-5-(benzenesulfinylmethylidene)-2,2,3-trimethylcyclopentyl]-2-oxoethyl] acetate is sourced from PubChem (CID 135012367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).