cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate

C16H19F3O2S — CID 174372087

IUPACcyclopentyl 2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
SMILESCC(Cc1ccc(SC(F)(F)F)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C16H19F3O2S/c1-11(15(20)21-13-4-2-3-5-13)10-12-6-8-14(9-7-12)22-16(17,18)19/h6-9,11,13H,2-5,10H2,1H3
InChIKeyVYWIDMQPABBYNV-UHFFFAOYSA-N
MW332.39 g/mol
LogP4.96
Rot. Bonds5

About cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate

cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate (PubChem CID 174372087) has the molecular formula C16H19F3O2S and a molecular weight of 332.39 g/mol. Its IUPAC name is cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate.

Molecular Properties

Compound Namecyclopentyl 2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
PubChem CID174372087
Molecular FormulaC16H19F3O2S
Molecular Weight332.39 g/mol
Exact Mass332.11
IUPAC Namecyclopentyl 2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
SMILESCC(Cc1ccc(SC(F)(F)F)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C16H19F3O2S/c1-11(15(20)21-13-4-2-3-5-13)10-12-6-8-14(9-7-12)22-16(17,18)19/h6-9,11,13H,2-5,10H2,1H3
InChIKeyVYWIDMQPABBYNV-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-Methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate
CID 11197601
propan-2-yl 2-[(3E)-6-fluoro-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetate
CID 70684392
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
Ethyl 2,2-difluoro-4-phenyl-4-phenylsulfanylbutanoate
CID 177849913
2,3-dihydro-1H-inden-2-yl (2S,3S)-2-fluoro-3-(4-methylsulfanylphenyl)butanoate
CID 177852110
Ethyl 2,2-difluoro-2-[2-(4-methylphenyl)sulfanylcyclopentyl]acetate
CID 178326530
Cyclopentanecarboxylic acid, 1-((4-methylphenyl)sulfonyl)-, 1-methylethyl ester
CID 178046
Jxvgzykzvwoheq-kolcdficsa-
CID 10881933
(4S,5S)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 10934699
(4S,5R)-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)oxolan-2-one
CID 10967764
(4R,5S)-4-(4-methylphenyl)sulfanyl-5-(1,1,2,2,2-pentafluoroethyl)oxolan-2-one
CID 11045625
Ethyl 3-(4-methylsulfanylphenyl)-2-(trifluoromethylsulfanyl)propanoate
CID 132505528

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
The IUPAC name of cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate (CID 174372087) is cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate.
What is the SMILES notation for cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
The canonical SMILES for cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate is CC(Cc1ccc(SC(F)(F)F)cc1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
The InChIKey is VYWIDMQPABBYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O2S/c1-11(15(20)21-13-4-2-3-5-13)10-12-6-8-14(9-7-12)22-16(17,18)19/h6-9,11,13H,2-5,10H2,1H3.
What are the key properties of cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate has a molecular weight of 332.39 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate is sourced from PubChem (CID 174372087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).