ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate

C12H14N2O2S — CID 684024

IUPACethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C12H14N2O2S/c1-4-16-11(15)7-17-12-10(6-13)8(2)5-9(3)14-12/h5H,4,7H2,1-3H3
InChIKeyMJGLQPZIIGAXJZ-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.23
Rot. Bonds4

About ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate

ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate (PubChem CID 684024) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
PubChem CID684024
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Nameethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C12H14N2O2S/c1-4-16-11(15)7-17-12-10(6-13)8(2)5-9(3)14-12/h5H,4,7H2,1-3H3
InChIKeyMJGLQPZIIGAXJZ-UHFFFAOYSA-N
XLogP2.23
TPSA62.98 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 ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Pyridinecarbonitrile, 4,6-dimethyl-2-(methylthio)-
CID 676604
2-[(2-Cyclopropyl-2-oxoethyl)thio]-4,6-dimethyl-3-pyridinecarbonitrile
CID 683642
4-Methyl-2-(2-morpholin-4-ylethylsulfanyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 690946
4,6-Dimethyl-2-(2-morpholin-4-yl-ethylsulfanyl)-nicotinonitrile
CID 919961
isopropyl 2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetate
CID 1951125
2-[(5-Acetyl-3-cyano-6-methyl-2-pyridinyl)thio]acetic acid ethyl ester
CID 658166
Methyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate
CID 660422
Ethyl 4-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanylbutanoate
CID 1998920
propan-2-yl {[3-cyano-4-(cyclohex-3-en-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]sulfanyl}acetate
CID 5182007
2-(Benzylsulfanyl)-4,6-dimethylnicotinonitrile
CID 698489
Ethyl 2-[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridylthio]acetate
CID 1128972
[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid
CID 845582

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate (CID 684024) is ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate is CCOC(=O)CSc1nc(C)cc(C)c1C#N.
What is the InChIKey of ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
The InChIKey is MJGLQPZIIGAXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-4-16-11(15)7-17-12-10(6-13)8(2)5-9(3)14-12/h5H,4,7H2,1-3H3.
What are the key properties of ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate has a molecular weight of 250.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 684024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).