2-[(1S)-1-cyanoethyl]sulfanyl-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile

C15H10F3N3OS — CID 124504670

IUPAC2-[(1S)-1-cyanoethyl]sulfanyl-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(C(F)(F)F)c(C#N)c(S[C@@H](C)C#N)n2)o1
InChIInChI=1S/C15H10F3N3OS/c1-8-3-4-13(22-8)12-5-11(15(16,17)18)10(7-20)14(21-12)23-9(2)6-19/h3-5,9H,1-2H3/t9-/m0/s1
InChIKeyIBTCHDYLRGCXQY-VIFPVBQESA-N
MW337.33 g/mol
LogP4.54
Rot. Bonds3

About 2-[(1S)-1-cyanoethyl]sulfanyl-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[(1S)-1-cyanoethyl]sulfanyl-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 124504670) has the molecular formula C15H10F3N3OS and a molecular weight of 337.33 g/mol. Its IUPAC name is 2-[(1S)-1-cyanoethyl]sulfanyl-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(1S)-1-cyanoethyl]sulfanyl-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID124504670
Molecular FormulaC15H10F3N3OS
Molecular Weight337.33 g/mol
Exact Mass337.05
IUPAC Name2-[(1S)-1-cyanoethyl]sulfanyl-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(C(F)(F)F)c(C#N)c(S[C@@H](C)C#N)n2)o1
InChIInChI=1S/C15H10F3N3OS/c1-8-3-4-13(22-8)12-5-11(15(16,17)18)10(7-20)14(21-12)23-9(2)6-19/h3-5,9H,1-2H3/t9-/m0/s1
InChIKeyIBTCHDYLRGCXQY-VIFPVBQESA-N
XLogP4.54
TPSA73.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-bromophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4737312
3-[[5-(5-methylfuran-2-yl)-7-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridin-2-yl]oxy]propanenitrile
CID 2985863
2-methylsulfanyl-6-propan-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 57336351
6-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4271562
ethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate
CID 1282692
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 24500982
2-(cyanomethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 3135060
6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4096555
6-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 5187615
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 55423316
2-bromo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 170598975
2-[2-(dimethylamino)ethylsulfanyl]-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 73253963

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyanoethyl]sulfanyl-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(1S)-1-cyanoethyl]sulfanyl-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 124504670) is 2-[(1S)-1-cyanoethyl]sulfanyl-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(1S)-1-cyanoethyl]sulfanyl-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(1S)-1-cyanoethyl]sulfanyl-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(S[C@@H](C)C#N)n2)o1.
What is the InChIKey of 2-[(1S)-1-cyanoethyl]sulfanyl-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is IBTCHDYLRGCXQY-VIFPVBQESA-N. The full InChI is InChI=1S/C15H10F3N3OS/c1-8-3-4-13(22-8)12-5-11(15(16,17)18)10(7-20)14(21-12)23-9(2)6-19/h3-5,9H,1-2H3/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-cyanoethyl]sulfanyl-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(1S)-1-cyanoethyl]sulfanyl-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 337.33 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyanoethyl]sulfanyl-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 124504670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).