ethyl 2-phenylsulfanyl-2-(trifluoromethyl)pent-4-enoate

C14H15F3O2S — CID 15092783

IUPACethyl 2-phenylsulfanyl-2-(trifluoromethyl)pent-4-enoate
SMILESC=CCC(Sc1ccccc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C14H15F3O2S/c1-3-10-13(14(15,16)17,12(18)19-4-2)20-11-8-6-5-7-9-11/h3,5-9H,1,4,10H2,2H3
InChIKeyZPHLTSBGGCBWKM-UHFFFAOYSA-N
MW304.33 g/mol
LogP4.22
Rot. Bonds6

About ethyl 2-phenylsulfanyl-2-(trifluoromethyl)pent-4-enoate

ethyl 2-phenylsulfanyl-2-(trifluoromethyl)pent-4-enoate (PubChem CID 15092783) has the molecular formula C14H15F3O2S and a molecular weight of 304.33 g/mol. Its IUPAC name is ethyl 2-phenylsulfanyl-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-phenylsulfanyl-2-(trifluoromethyl)pent-4-enoate
PubChem CID15092783
Molecular FormulaC14H15F3O2S
Molecular Weight304.33 g/mol
Exact Mass304.07
IUPAC Nameethyl 2-phenylsulfanyl-2-(trifluoromethyl)pent-4-enoate
SMILESC=CCC(Sc1ccccc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C14H15F3O2S/c1-3-10-13(14(15,16)17,12(18)19-4-2)20-11-8-6-5-7-9-11/h3,5-9H,1,4,10H2,2H3
InChIKeyZPHLTSBGGCBWKM-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl Fluoro(phenylthio)acetate
CID 11148583
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
Methyl-4-(phenylthio)butanoate
CID 12718409
Methyl 3-(phenylthio)isobutyrate
CID 94772
Ethyl 4-(4-fluorophenyl)sulfanyl-3-oxo-butanoate
CID 49776860
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
(Phenylthio)acetic acid, propyl ester
CID 177292
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Phenylsulfanylmethyl 2,2,2-trifluoroacetate
CID 13452215

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenylsulfanyl-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of ethyl 2-phenylsulfanyl-2-(trifluoromethyl)pent-4-enoate (CID 15092783) is ethyl 2-phenylsulfanyl-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for ethyl 2-phenylsulfanyl-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for ethyl 2-phenylsulfanyl-2-(trifluoromethyl)pent-4-enoate is C=CCC(Sc1ccccc1)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-phenylsulfanyl-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is ZPHLTSBGGCBWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2S/c1-3-10-13(14(15,16)17,12(18)19-4-2)20-11-8-6-5-7-9-11/h3,5-9H,1,4,10H2,2H3.
What are the key properties of ethyl 2-phenylsulfanyl-2-(trifluoromethyl)pent-4-enoate?
ethyl 2-phenylsulfanyl-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 304.33 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenylsulfanyl-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 15092783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).