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

C15H17F3O2S — CID 57324192

IUPAC[2-cyclopentyl-3-(trifluoromethylsulfanyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC(F)(F)F)c1C1CCCC1
InChIInChI=1S/C15H17F3O2S/c1-2-13(19)20-11-8-5-9-12(21-15(16,17)18)14(11)10-6-3-4-7-10/h5,8-10H,2-4,6-7H2,1H3
InChIKeyIHYSSBZWISVXMV-UHFFFAOYSA-N
MW318.36 g/mol
LogP5.27
Rot. Bonds4

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

[2-cyclopentyl-3-(trifluoromethylsulfanyl)phenyl] propanoate (PubChem CID 57324192) has the molecular formula C15H17F3O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is [2-cyclopentyl-3-(trifluoromethylsulfanyl)phenyl] propanoate.

Molecular Properties

Compound Name[2-cyclopentyl-3-(trifluoromethylsulfanyl)phenyl] propanoate
PubChem CID57324192
Molecular FormulaC15H17F3O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC Name[2-cyclopentyl-3-(trifluoromethylsulfanyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC(F)(F)F)c1C1CCCC1
InChIInChI=1S/C15H17F3O2S/c1-2-13(19)20-11-8-5-9-12(21-15(16,17)18)14(11)10-6-3-4-7-10/h5,8-10H,2-4,6-7H2,1H3
InChIKeyIHYSSBZWISVXMV-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.36
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(1,1-Difluoro-1-phenylsulfanylbut-3-en-2-yl)phenyl] acetate
CID 134948575
2-Isopropylphenol, trifluoroacetate
CID 14345166
2-Sec-butylphenol, trifluoroacetate
CID 91735190
[2-Cyclopentyl-3-(trifluoromethylsulfonyl)phenyl] propanoate
CID 56994670
(2-Cyclopentylphenyl) 2,2,2-trifluoroacetate
CID 68775320
(2-Methylphenyl) 2,2,2-trifluoroacetate;methylsulfanylbenzene
CID 69852269
[3-[3-(Trifluoromethylsulfanyl)phenyl]phenyl] acetate
CID 91332348
[2-[[4-Ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122626661
[2-[[2-(Difluoromethyl)-4-ethylphenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122626672
[2-[(4-Fluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122626866
[2-[(4-Ethyl-2,5-difluorophenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122626890
[2-[[4-Ethyl-5-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl] propanoate
CID 122649076

Frequently Asked Questions

What is the IUPAC name of [2-cyclopentyl-3-(trifluoromethylsulfanyl)phenyl] propanoate?
The IUPAC name of [2-cyclopentyl-3-(trifluoromethylsulfanyl)phenyl] propanoate (CID 57324192) is [2-cyclopentyl-3-(trifluoromethylsulfanyl)phenyl] propanoate.
What is the SMILES notation for [2-cyclopentyl-3-(trifluoromethylsulfanyl)phenyl] propanoate?
The canonical SMILES for [2-cyclopentyl-3-(trifluoromethylsulfanyl)phenyl] propanoate is CCC(=O)Oc1cccc(SC(F)(F)F)c1C1CCCC1.
What is the InChIKey of [2-cyclopentyl-3-(trifluoromethylsulfanyl)phenyl] propanoate?
The InChIKey is IHYSSBZWISVXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O2S/c1-2-13(19)20-11-8-5-9-12(21-15(16,17)18)14(11)10-6-3-4-7-10/h5,8-10H,2-4,6-7H2,1H3.
What are the key properties of [2-cyclopentyl-3-(trifluoromethylsulfanyl)phenyl] propanoate?
[2-cyclopentyl-3-(trifluoromethylsulfanyl)phenyl] propanoate has a molecular weight of 318.36 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopentyl-3-(trifluoromethylsulfanyl)phenyl] propanoate is sourced from PubChem (CID 57324192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).