benzyl 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate

C20H19F3N2O2S — CID 1005420

IUPACbenzyl 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCC(=O)OCc2ccccc2)n1
InChIInChI=1S/C20H19F3N2O2S/c1-19(2,3)16-9-15(20(21,22)23)14(10-24)18(25-16)28-12-17(26)27-11-13-7-5-4-6-8-13/h4-9H,11-12H2,1-3H3
InChIKeyGZIVIWAYGVIPDJ-UHFFFAOYSA-N
MW408.45 g/mol
LogP5.11
Rot. Bonds5

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

benzyl 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 1005420) has the molecular formula C20H19F3N2O2S and a molecular weight of 408.45 g/mol. Its IUPAC name is benzyl 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID1005420
Molecular FormulaC20H19F3N2O2S
Molecular Weight408.45 g/mol
Exact Mass408.11
IUPAC Namebenzyl 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
SMILESCC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCC(=O)OCc2ccccc2)n1
InChIInChI=1S/C20H19F3N2O2S/c1-19(2,3)16-9-15(20(21,22)23)14(10-24)18(25-16)28-12-17(26)27-11-13-7-5-4-6-8-13/h4-9H,11-12H2,1-3H3
InChIKeyGZIVIWAYGVIPDJ-UHFFFAOYSA-N
XLogP5.11
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-cyano-6-methyl-2-[(4-methylphenyl)thio]isonicotinate
CID 2743025
2-(Benzylthio)-6-(dimethoxymethyl)nicotinonitrile
CID 2745217
Ethyl 2-[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridylthio]acetate
CID 1128972
Phenyl {[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]thio}acetate
CID 755826
(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-acetic acid cyclohexyl ester
CID 651334
2-(3-Cyano-4-methoxymethyl-6-methyl-pyridin-2-ylsulfanyl)-N-o-tolyl-acetamide
CID 655184
2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-(3-methylphenyl)acetamide
CID 755828
Ethyl 3-{[6-(tert-butyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}propanoate
CID 1086494
2-[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetic Acid
CID 2139032
Ethyl 2-(3-cyano-6-phenyl-2-pyridylthio)propanoate
CID 3156284
2-Benzylsulfanyl-4-methoxymethyl-6-methyl-nicotinonitrile
CID 684242
2-[3-Cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetic acid
CID 1081226

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate (CID 1005420) is benzyl 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCC(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is GZIVIWAYGVIPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S/c1-19(2,3)16-9-15(20(21,22)23)14(10-24)18(25-16)28-12-17(26)27-11-13-7-5-4-6-8-13/h4-9H,11-12H2,1-3H3.
What are the key properties of benzyl 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate?
benzyl 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 408.45 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[6-tert-butyl-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 1005420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).