5-(2-cyanopropan-2-yl)-3-ethylsulfanylpyridine-2-carbonitrile

C12H13N3S — CID 172625485

IUPAC5-(2-cyanopropan-2-yl)-3-ethylsulfanylpyridine-2-carbonitrile
SMILESCCSc1cc(C(C)(C)C#N)cnc1C#N
InChIInChI=1S/C12H13N3S/c1-4-16-11-5-9(12(2,3)8-14)7-15-10(11)6-13/h5,7H,4H2,1-3H3
InChIKeyZISBYZGQTXTQRM-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.87
Rot. Bonds3

About 5-(2-cyanopropan-2-yl)-3-ethylsulfanylpyridine-2-carbonitrile

5-(2-cyanopropan-2-yl)-3-ethylsulfanylpyridine-2-carbonitrile (PubChem CID 172625485) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 5-(2-cyanopropan-2-yl)-3-ethylsulfanylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(2-cyanopropan-2-yl)-3-ethylsulfanylpyridine-2-carbonitrile
PubChem CID172625485
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name5-(2-cyanopropan-2-yl)-3-ethylsulfanylpyridine-2-carbonitrile
SMILESCCSc1cc(C(C)(C)C#N)cnc1C#N
InChIInChI=1S/C12H13N3S/c1-4-16-11-5-9(12(2,3)8-14)7-15-10(11)6-13/h5,7H,4H2,1-3H3
InChIKeyZISBYZGQTXTQRM-UHFFFAOYSA-N
XLogP2.87
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanopropan-2-yl)-3-ethylsulfanylpyridine-2-carbonitrile?
The IUPAC name of 5-(2-cyanopropan-2-yl)-3-ethylsulfanylpyridine-2-carbonitrile (CID 172625485) is 5-(2-cyanopropan-2-yl)-3-ethylsulfanylpyridine-2-carbonitrile.
What is the SMILES notation for 5-(2-cyanopropan-2-yl)-3-ethylsulfanylpyridine-2-carbonitrile?
The canonical SMILES for 5-(2-cyanopropan-2-yl)-3-ethylsulfanylpyridine-2-carbonitrile is CCSc1cc(C(C)(C)C#N)cnc1C#N.
What is the InChIKey of 5-(2-cyanopropan-2-yl)-3-ethylsulfanylpyridine-2-carbonitrile?
The InChIKey is ZISBYZGQTXTQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-4-16-11-5-9(12(2,3)8-14)7-15-10(11)6-13/h5,7H,4H2,1-3H3.
What are the key properties of 5-(2-cyanopropan-2-yl)-3-ethylsulfanylpyridine-2-carbonitrile?
5-(2-cyanopropan-2-yl)-3-ethylsulfanylpyridine-2-carbonitrile has a molecular weight of 231.32 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanopropan-2-yl)-3-ethylsulfanylpyridine-2-carbonitrile is sourced from PubChem (CID 172625485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).