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

C16H19F3O2S — CID 46221383

IUPACmethyl 3-cyclopentyl-2-[4-(trifluoromethylsulfanyl)phenyl]propanoate
SMILESCOC(=O)C(CC1CCCC1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H19F3O2S/c1-21-15(20)14(10-11-4-2-3-5-11)12-6-8-13(9-7-12)22-16(17,18)19/h6-9,11,14H,2-5,10H2,1H3
InChIKeyYOFCVCNRERRIST-UHFFFAOYSA-N
MW332.39 g/mol
LogP5.14
Rot. Bonds5

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

methyl 3-cyclopentyl-2-[4-(trifluoromethylsulfanyl)phenyl]propanoate (PubChem CID 46221383) has the molecular formula C16H19F3O2S and a molecular weight of 332.39 g/mol. Its IUPAC name is methyl 3-cyclopentyl-2-[4-(trifluoromethylsulfanyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopentyl-2-[4-(trifluoromethylsulfanyl)phenyl]propanoate
PubChem CID46221383
Molecular FormulaC16H19F3O2S
Molecular Weight332.39 g/mol
Exact Mass332.11
IUPAC Namemethyl 3-cyclopentyl-2-[4-(trifluoromethylsulfanyl)phenyl]propanoate
SMILESCOC(=O)C(CC1CCCC1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H19F3O2S/c1-21-15(20)14(10-11-4-2-3-5-11)12-6-8-13(9-7-12)22-16(17,18)19/h6-9,11,14H,2-5,10H2,1H3
InChIKeyYOFCVCNRERRIST-UHFFFAOYSA-N
XLogP5.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.39
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopentyl-2-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
The IUPAC name of methyl 3-cyclopentyl-2-[4-(trifluoromethylsulfanyl)phenyl]propanoate (CID 46221383) is methyl 3-cyclopentyl-2-[4-(trifluoromethylsulfanyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-cyclopentyl-2-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
The canonical SMILES for methyl 3-cyclopentyl-2-[4-(trifluoromethylsulfanyl)phenyl]propanoate is COC(=O)C(CC1CCCC1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of methyl 3-cyclopentyl-2-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
The InChIKey is YOFCVCNRERRIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O2S/c1-21-15(20)14(10-11-4-2-3-5-11)12-6-8-13(9-7-12)22-16(17,18)19/h6-9,11,14H,2-5,10H2,1H3.
What are the key properties of methyl 3-cyclopentyl-2-[4-(trifluoromethylsulfanyl)phenyl]propanoate?
methyl 3-cyclopentyl-2-[4-(trifluoromethylsulfanyl)phenyl]propanoate has a molecular weight of 332.39 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopentyl-2-[4-(trifluoromethylsulfanyl)phenyl]propanoate is sourced from PubChem (CID 46221383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).