methyl 2-[(1S)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate

C15H18O3S — CID 101125677

IUPACmethyl 2-[(1S)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate
SMILESCOC(=O)C[C@@H]1CCC=C1S(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18O3S/c1-11-6-8-13(9-7-11)19(17)14-5-3-4-12(14)10-15(16)18-2/h5-9,12H,3-4,10H2,1-2H3/t12-,19?/m0/s1
InChIKeyUQOHVKDNKPMEMT-HSLMYDHPSA-N
MW278.37 g/mol
LogP2.96
Rot. Bonds4

About methyl 2-[(1S)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate

methyl 2-[(1S)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate (PubChem CID 101125677) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is methyl 2-[(1S)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate
PubChem CID101125677
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC Namemethyl 2-[(1S)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate
SMILESCOC(=O)C[C@@H]1CCC=C1S(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18O3S/c1-11-6-8-13(9-7-11)19(17)14-5-3-4-12(14)10-15(16)18-2/h5-9,12H,3-4,10H2,1-2H3/t12-,19?/m0/s1
InChIKeyUQOHVKDNKPMEMT-HSLMYDHPSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(1R)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate
CID 101125676
methyl 2-[(4S)-5-[(S)-(4-methylphenyl)sulfinyl]-3,4-dihydro-2H-pyran-4-yl]acetate
CID 11369889
propan-2-yl 2-[(1R)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate
CID 101125685
methyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10751029
methyl 2-[(4R,6S)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]acetate
CID 100993064
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
methyl 2-[2-(4-methylphenyl)cycloheptyl]acetate
CID 82245970
methyl 6-[(S)-(4-methylphenyl)sulfinyl]-5-oxohexanoate
CID 14889052
ethane;1-methyl-4-(4-methylphenyl)sulfinylbenzene
CID 91610736
methyl 2-[(4-methylphenyl)sulfinyl-(1-phenylethenyl)amino]acetate
CID 10616353
(1R,4S)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hepta-2,5-diene
CID 51012800
methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980816

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1S)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate (CID 101125677) is methyl 2-[(1S)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate is COC(=O)C[C@@H]1CCC=C1S(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(1S)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate?
The InChIKey is UQOHVKDNKPMEMT-HSLMYDHPSA-N. The full InChI is InChI=1S/C15H18O3S/c1-11-6-8-13(9-7-11)19(17)14-5-3-4-12(14)10-15(16)18-2/h5-9,12H,3-4,10H2,1-2H3/t12-,19?/m0/s1.
What are the key properties of methyl 2-[(1S)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate?
methyl 2-[(1S)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate has a molecular weight of 278.37 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 101125677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).