ethyl 3-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate

C16H19F3N2O2S — CID 1086494

IUPACethyl 3-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1nc(C(C)(C)C)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C16H19F3N2O2S/c1-5-23-13(22)6-7-24-14-10(9-20)11(16(17,18)19)8-12(21-14)15(2,3)4/h8H,5-7H2,1-4H3
InChIKeyNALFZUYCEFAQMQ-UHFFFAOYSA-N
MW360.40 g/mol
LogP4.31
Rot. Bonds5

About ethyl 3-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate

ethyl 3-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate (PubChem CID 1086494) has the molecular formula C16H19F3N2O2S and a molecular weight of 360.40 g/mol. Its IUPAC name is ethyl 3-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate
PubChem CID1086494
Molecular FormulaC16H19F3N2O2S
Molecular Weight360.40 g/mol
Exact Mass360.11
IUPAC Nameethyl 3-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1nc(C(C)(C)C)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C16H19F3N2O2S/c1-5-23-13(22)6-7-24-14-10(9-20)11(16(17,18)19)8-12(21-14)15(2,3)4/h8H,5-7H2,1-4H3
InChIKeyNALFZUYCEFAQMQ-UHFFFAOYSA-N
XLogP4.31
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate with MolForge

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Related Compounds

isopropyl 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetate
CID 1951125
Ethyl 4-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanylbutanoate
CID 1998920
Ethyl 2-[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridylthio]acetate
CID 1128972
Ethyl 4-(3-cyano-6-ethyl-5-methylpyridin-2-yl)sulfanyl-3-oxobutanoate
CID 1963384
4-(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-3-oxo-butyric acid methyl ester
CID 645576
(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-acetic acid cyclohexyl ester
CID 651334
4-[(3-Cyano-4,6-dimethyl-2-pyridinyl)thio]-3-oxobutanoic acid propan-2-yl ester
CID 656090
Ethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
CID 658132
2-[(3,3-Dimethyl-2-oxobutyl)sulfanyl]-4,6-dimethylnicotinonitrile
CID 743792
Methyl {[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate
CID 912953
4-(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-3-oxo-butyric acid ethyl ester
CID 2062261
Ethyl 2-(3-cyano-6-phenyl-2-pyridylthio)propanoate
CID 3156284

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
The IUPAC name of ethyl 3-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate (CID 1086494) is ethyl 3-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate is CCOC(=O)CCSc1nc(C(C)(C)C)cc(C(F)(F)F)c1C#N.
What is the InChIKey of ethyl 3-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
The InChIKey is NALFZUYCEFAQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2S/c1-5-23-13(22)6-7-24-14-10(9-20)11(16(17,18)19)8-12(21-14)15(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of ethyl 3-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
ethyl 3-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate has a molecular weight of 360.40 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 1086494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).