methyl (2S,3S)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate

C24H23F3O4S — CID 11374694

IUPACmethyl (2S,3S)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate
SMILESCOC(=O)[C@H]([C@H](OC(=O)C(F)(F)F)c1ccccc1)[C@H]1CCC=C1Sc1ccc(C)cc1
InChIInChI=1S/C24H23F3O4S/c1-15-11-13-17(14-12-15)32-19-10-6-9-18(19)20(22(28)30-2)21(16-7-4-3-5-8-16)31-23(29)24(25,26)27/h3-5,7-8,10-14,18,20-21H,6,9H2,1-2H3/t18-,20-,21+/m0/s1
InChIKeyDCAAMWXZXNTWEJ-SESVDKBCSA-N
MW464.51 g/mol
LogP6.02
Rot. Bonds7

About methyl (2S,3S)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate

methyl (2S,3S)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate (PubChem CID 11374694) has the molecular formula C24H23F3O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is methyl (2S,3S)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate
PubChem CID11374694
Molecular FormulaC24H23F3O4S
Molecular Weight464.51 g/mol
Exact Mass464.13
IUPAC Namemethyl (2S,3S)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate
SMILESCOC(=O)[C@H]([C@H](OC(=O)C(F)(F)F)c1ccccc1)[C@H]1CCC=C1Sc1ccc(C)cc1
InChIInChI=1S/C24H23F3O4S/c1-15-11-13-17(14-12-15)32-19-10-6-9-18(19)20(22(28)30-2)21(16-7-4-3-5-8-16)31-23(29)24(25,26)27/h3-5,7-8,10-14,18,20-21H,6,9H2,1-2H3/t18-,20-,21+/m0/s1
InChIKeyDCAAMWXZXNTWEJ-SESVDKBCSA-N
XLogP6.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5R)-3-fluoro-5-phenyl-3-phenylsulfanyloxolan-2-one
CID 11748209
ethyl (2R,6S)-2-phenyl-6-thiophen-2-yl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate
CID 49766200
methyl (2R,3S)-2-phenyl-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate
CID 57355042
5-[Difluoro(phenylsulfanyl)methyl]-5-phenyloxolan-2-one
CID 102575341
4-(4-Trifluoromethylphenylthio)benzoic acid ethyl ester
CID 122373710
Trifluoromethyl 2-[5-(chloromethyl)-2-phenyl-1,3-oxathiolan-2-yl]-2-phenylacetate
CID 134869597
(5R)-5-phenyl-5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]oxolan-2-one
CID 155935564
[2-(4-Methylphenyl)sulfanyl-2-oxo-1-phenylethyl] acetate
CID 134907614
methyl (2S,3R)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 11155506
5-Ethyl-3-[(4-fluorophenyl)-hydroxy-(4-methylsulfanylphenyl)methyl]oxolan-2-one
CID 15384002
ethyl(2RS,3RS)-3-(4-fluorophenyl)-3-hydroxy-2-{3-[(trifluoromethyl)thio]benzyl}propanoate
CID 22262080
1-(3-Phenylsulfanylphenyl)prop-2-enyl 3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 53788453

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The IUPAC name of methyl (2S,3S)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate (CID 11374694) is methyl (2S,3S)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate.
What is the SMILES notation for methyl (2S,3S)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The canonical SMILES for methyl (2S,3S)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate is COC(=O)[C@H]([C@H](OC(=O)C(F)(F)F)c1ccccc1)[C@H]1CCC=C1Sc1ccc(C)cc1.
What is the InChIKey of methyl (2S,3S)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate?
The InChIKey is DCAAMWXZXNTWEJ-SESVDKBCSA-N. The full InChI is InChI=1S/C24H23F3O4S/c1-15-11-13-17(14-12-15)32-19-10-6-9-18(19)20(22(28)30-2)21(16-7-4-3-5-8-16)31-23(29)24(25,26)27/h3-5,7-8,10-14,18,20-21H,6,9H2,1-2H3/t18-,20-,21+/m0/s1.
What are the key properties of methyl (2S,3S)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate?
methyl (2S,3S)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate has a molecular weight of 464.51 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate is sourced from PubChem (CID 11374694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).