4,5,6-trimethyl-2-(2-oxooxolan-3-yl)sulfanylpyridine-3-carbonitrile

C13H14N2O2S — CID 17390571

IUPAC4,5,6-trimethyl-2-(2-oxooxolan-3-yl)sulfanylpyridine-3-carbonitrile
SMILESCc1nc(SC2CCOC2=O)c(C#N)c(C)c1C
InChIInChI=1S/C13H14N2O2S/c1-7-8(2)10(6-14)12(15-9(7)3)18-11-4-5-17-13(11)16/h11H,4-5H2,1-3H3
InChIKeyYASYCJGKPLBFEB-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.29
Rot. Bonds2

About 4,5,6-trimethyl-2-(2-oxooxolan-3-yl)sulfanylpyridine-3-carbonitrile

4,5,6-trimethyl-2-(2-oxooxolan-3-yl)sulfanylpyridine-3-carbonitrile (PubChem CID 17390571) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4,5,6-trimethyl-2-(2-oxooxolan-3-yl)sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4,5,6-trimethyl-2-(2-oxooxolan-3-yl)sulfanylpyridine-3-carbonitrile
PubChem CID17390571
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4,5,6-trimethyl-2-(2-oxooxolan-3-yl)sulfanylpyridine-3-carbonitrile
SMILESCc1nc(SC2CCOC2=O)c(C#N)c(C)c1C
InChIInChI=1S/C13H14N2O2S/c1-7-8(2)10(6-14)12(15-9(7)3)18-11-4-5-17-13(11)16/h11H,4-5H2,1-3H3
InChIKeyYASYCJGKPLBFEB-UHFFFAOYSA-N
XLogP2.29
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,5,6-trimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanylpyridine-3-carbonitrile
CID 40665148
2-amino-4-(4-fluorophenyl)-6-(2-oxooxolan-3-yl)sulfanylpyridine-3,5-dicarbonitrile
CID 58740081
(3S)-3-(3-methylquinoxalin-2-yl)sulfanyloxolan-2-one
CID 35501475
2-amino-6-(2-oxooxolan-3-yl)sulfanyl-4-(4-prop-2-enoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58739394
2-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
CID 4130151
(3R)-3-(2-methylquinazolin-4-yl)sulfanyloxolan-2-one
CID 7145391
2-ethylsulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
CID 739743
3-[(5-methyl-2-pyridinyl)sulfanyl]oxolan-2-one
CID 59382501
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid
CID 695730
(3R)-3-ethylsulfanyloxolan-2-one
CID 124536280
4,5,6-trimethyl-2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile
CID 17451527
3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]oxolan-2-one
CID 17394319

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethyl-2-(2-oxooxolan-3-yl)sulfanylpyridine-3-carbonitrile?
The IUPAC name of 4,5,6-trimethyl-2-(2-oxooxolan-3-yl)sulfanylpyridine-3-carbonitrile (CID 17390571) is 4,5,6-trimethyl-2-(2-oxooxolan-3-yl)sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4,5,6-trimethyl-2-(2-oxooxolan-3-yl)sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4,5,6-trimethyl-2-(2-oxooxolan-3-yl)sulfanylpyridine-3-carbonitrile is Cc1nc(SC2CCOC2=O)c(C#N)c(C)c1C.
What is the InChIKey of 4,5,6-trimethyl-2-(2-oxooxolan-3-yl)sulfanylpyridine-3-carbonitrile?
The InChIKey is YASYCJGKPLBFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-7-8(2)10(6-14)12(15-9(7)3)18-11-4-5-17-13(11)16/h11H,4-5H2,1-3H3.
What are the key properties of 4,5,6-trimethyl-2-(2-oxooxolan-3-yl)sulfanylpyridine-3-carbonitrile?
4,5,6-trimethyl-2-(2-oxooxolan-3-yl)sulfanylpyridine-3-carbonitrile has a molecular weight of 262.33 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethyl-2-(2-oxooxolan-3-yl)sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 17390571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).