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

C13H14N2O2S — CID 40665148

IUPAC4,5,6-trimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanylpyridine-3-carbonitrile
SMILESCc1nc(S[C@H]2CCOC2=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/t11-/m0/s1
InChIKeyYASYCJGKPLBFEB-NSHDSACASA-N
MW262.33 g/mol
LogP2.29
Rot. Bonds2

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

4,5,6-trimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanylpyridine-3-carbonitrile (PubChem CID 40665148) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4,5,6-trimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4,5,6-trimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanylpyridine-3-carbonitrile
PubChem CID40665148
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4,5,6-trimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanylpyridine-3-carbonitrile
SMILESCc1nc(S[C@H]2CCOC2=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/t11-/m0/s1
InChIKeyYASYCJGKPLBFEB-NSHDSACASA-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

Analyze 4,5,6-trimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanylpyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanylpyridine-3-carbonitrile?
The IUPAC name of 4,5,6-trimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanylpyridine-3-carbonitrile (CID 40665148) is 4,5,6-trimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4,5,6-trimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4,5,6-trimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanylpyridine-3-carbonitrile is Cc1nc(S[C@H]2CCOC2=O)c(C#N)c(C)c1C.
What is the InChIKey of 4,5,6-trimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanylpyridine-3-carbonitrile?
The InChIKey is YASYCJGKPLBFEB-NSHDSACASA-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/t11-/m0/s1.
What are the key properties of 4,5,6-trimethyl-2-[(3S)-2-oxooxolan-3-yl]sulfanylpyridine-3-carbonitrile?
4,5,6-trimethyl-2-[(3S)-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-[(3S)-2-oxooxolan-3-yl]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 40665148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).