2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile

C12H14N2O2S — CID 3398311

IUPAC2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(SCCC2OCCO2)n1
InChIInChI=1S/C12H14N2O2S/c1-9-2-3-10(8-13)12(14-9)17-7-4-11-15-5-6-16-11/h2-3,11H,4-7H2,1H3
InChIKeyCENWSPGSGJATKG-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.12
Rot. Bonds4

About 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile

2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile (PubChem CID 3398311) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile
PubChem CID3398311
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(SCCC2OCCO2)n1
InChIInChI=1S/C12H14N2O2S/c1-9-2-3-10(8-13)12(14-9)17-7-4-11-15-5-6-16-11/h2-3,11H,4-7H2,1H3
InChIKeyCENWSPGSGJATKG-UHFFFAOYSA-N
XLogP2.12
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-((3-cyano-4,6-dimethylpyridin-2-yl)thio)acetate
CID 684024
(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-acetic acid methyl ester
CID 818638
Ethyl 3-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridylthio]propanoate
CID 973704
Vinyl 2-(3-cyano-4,6-dimethyl-2-pyridylthio)acetate
CID 684645
[(3-Cyano-6-methylpyridin-2-yl)thio]acetic acid
CID 685864
Ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]butanoate
CID 52574658
Ethyl {[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]thio}acetate
CID 728677
Propan-2-yl [(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl]acetate
CID 2833741
6-Methyl-2-(methylsulfanyl)nicotinonitrile
CID 819715
2-((2-Methoxyethyl)thio)-6-methyl-4-(trifluoromethyl)nicotinonitrile
CID 16957373
(3-Cyano-6-ethyl-5-methyl-pyridin-2-ylsulfanyl)-acetic acid ethyl ester
CID 683717
6-Methyl-2-(2-propen-1-ylthio)-3-pyridinecarbonitrile
CID 5259315

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile (CID 3398311) is 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile is Cc1ccc(C#N)c(SCCC2OCCO2)n1.
What is the InChIKey of 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile?
The InChIKey is CENWSPGSGJATKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-9-2-3-10(8-13)12(14-9)17-7-4-11-15-5-6-16-11/h2-3,11H,4-7H2,1H3.
What are the key properties of 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile?
2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile has a molecular weight of 250.32 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 3398311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).