4-sulfanylbenzene-1,3-dicarbonitrile

C8H4N2S — CID 14795336

IUPAC4-sulfanylbenzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(S)c(C#N)c1
InChIInChI=1S/C8H4N2S/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,11H
InChIKeyZNNKUORNMBXZLO-UHFFFAOYSA-N
MW160.20 g/mol
LogP1.72
Rot. Bonds

About 4-sulfanylbenzene-1,3-dicarbonitrile

4-sulfanylbenzene-1,3-dicarbonitrile (PubChem CID 14795336) has the molecular formula C8H4N2S and a molecular weight of 160.20 g/mol. Its IUPAC name is 4-sulfanylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-sulfanylbenzene-1,3-dicarbonitrile
PubChem CID14795336
Molecular FormulaC8H4N2S
Molecular Weight160.20 g/mol
Exact Mass160.01
IUPAC Name4-sulfanylbenzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(S)c(C#N)c1
InChIInChI=1S/C8H4N2S/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,11H
InChIKeyZNNKUORNMBXZLO-UHFFFAOYSA-N
XLogP1.72
TPSA47.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.20
LogP ≤ 51.72
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

Isophthalonitrile
CID 12276
2,4-Dimethylbenzenethiol
CID 83617
2,2'-Dithiobis(benzonitrile)
CID 385957
4-Thiobenzonitrile
CID 585058
2-Mercaptobenzonitrile
CID 11018926
3-Sulfanylbenzonitrile
CID 14795334
2-Fluoro-4-mercaptobenzonitrile
CID 66666210
Bis(4-cyanophenyl) disulfide
CID 236050
2-Mercapto-5-methylbenzonitrile
CID 16221349
2-Mercapto-3-methylbenzonitrile
CID 16221350
3-Fluoro-4-sulfanylbenzonitrile
CID 20037173
2-Fluoro-6-sulfanylbenzonitrile
CID 45090568

Frequently Asked Questions

What is the IUPAC name of 4-sulfanylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4-sulfanylbenzene-1,3-dicarbonitrile (CID 14795336) is 4-sulfanylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-sulfanylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-sulfanylbenzene-1,3-dicarbonitrile is N#Cc1ccc(S)c(C#N)c1.
What is the InChIKey of 4-sulfanylbenzene-1,3-dicarbonitrile?
The InChIKey is ZNNKUORNMBXZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2S/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,11H.
What are the key properties of 4-sulfanylbenzene-1,3-dicarbonitrile?
4-sulfanylbenzene-1,3-dicarbonitrile has a molecular weight of 160.20 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 14795336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).