4-(3-sulfanyl-4-pyridinyl)benzonitrile

C12H8N2S — CID 67997061

IUPAC4-(3-sulfanyl-4-pyridinyl)benzonitrile
SMILESN#Cc1ccc(-c2ccncc2S)cc1
InChIInChI=1S/C12H8N2S/c13-7-9-1-3-10(4-2-9)11-5-6-14-8-12(11)15/h1-6,8,15H
InChIKeyLDYQEPKOIOPYLW-UHFFFAOYSA-N
MW212.28 g/mol
LogP2.91
Rot. Bonds1

About 4-(3-sulfanyl-4-pyridinyl)benzonitrile

4-(3-sulfanyl-4-pyridinyl)benzonitrile (PubChem CID 67997061) has the molecular formula C12H8N2S and a molecular weight of 212.28 g/mol. Its IUPAC name is 4-(3-sulfanyl-4-pyridinyl)benzonitrile.

Molecular Properties

Compound Name4-(3-sulfanyl-4-pyridinyl)benzonitrile
PubChem CID67997061
Molecular FormulaC12H8N2S
Molecular Weight212.28 g/mol
Exact Mass212.04
IUPAC Name4-(3-sulfanyl-4-pyridinyl)benzonitrile
SMILESN#Cc1ccc(-c2ccncc2S)cc1
InChIInChI=1S/C12H8N2S/c13-7-9-1-3-10(4-2-9)11-5-6-14-8-12(11)15/h1-6,8,15H
InChIKeyLDYQEPKOIOPYLW-UHFFFAOYSA-N
XLogP2.91
TPSA36.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-pyridin-4-ylbenzonitrile
CID 4184629
ethane;4-pyridin-4-ylbenzonitrile
CID 142098064
4-thieno[2,3-b]pyridin-4-ylbenzonitrile
CID 132554240
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-(1,7-naphthyridin-5-yl)benzonitrile
CID 174888795
azanide;pyridine-4-carbonitrile;bis(ruthenium(5+))
CID 22982392
3-(4-chlorophenyl)pyridine-4-carbonitrile
CID 124706969
3-(3-formyl-4-pyridinyl)benzonitrile
CID 59205208
4-[2,3-bis(4-cyanophenyl)phenyl]benzonitrile
CID 66870651
azulene-6-carbonitrile
CID 91533837
4-(3-bromo-2-hydrazinyl-4-pyridinyl)benzonitrile
CID 69063074
4-[(1R,2R,3S,4S)-2-(4-cyanophenyl)-3,4-dipyridin-4-ylcyclobutyl]benzonitrile
CID 102059489

Frequently Asked Questions

What is the IUPAC name of 4-(3-sulfanyl-4-pyridinyl)benzonitrile?
The IUPAC name of 4-(3-sulfanyl-4-pyridinyl)benzonitrile (CID 67997061) is 4-(3-sulfanyl-4-pyridinyl)benzonitrile.
What is the SMILES notation for 4-(3-sulfanyl-4-pyridinyl)benzonitrile?
The canonical SMILES for 4-(3-sulfanyl-4-pyridinyl)benzonitrile is N#Cc1ccc(-c2ccncc2S)cc1.
What is the InChIKey of 4-(3-sulfanyl-4-pyridinyl)benzonitrile?
The InChIKey is LDYQEPKOIOPYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2S/c13-7-9-1-3-10(4-2-9)11-5-6-14-8-12(11)15/h1-6,8,15H.
What are the key properties of 4-(3-sulfanyl-4-pyridinyl)benzonitrile?
4-(3-sulfanyl-4-pyridinyl)benzonitrile has a molecular weight of 212.28 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-sulfanyl-4-pyridinyl)benzonitrile is sourced from PubChem (CID 67997061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).