2-sulfanylbenzene-1,3,5-tricarbonitrile

C9H3N3S — CID 14795337

IUPAC2-sulfanylbenzene-1,3,5-tricarbonitrile
SMILESN#Cc1cc(C#N)c(S)c(C#N)c1
InChIInChI=1S/C9H3N3S/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,13H
InChIKeyWPCCQPZWKCHMGT-UHFFFAOYSA-N
MW185.21 g/mol
LogP1.59
Rot. Bonds

About 2-sulfanylbenzene-1,3,5-tricarbonitrile

2-sulfanylbenzene-1,3,5-tricarbonitrile (PubChem CID 14795337) has the molecular formula C9H3N3S and a molecular weight of 185.21 g/mol. Its IUPAC name is 2-sulfanylbenzene-1,3,5-tricarbonitrile.

Molecular Properties

Compound Name2-sulfanylbenzene-1,3,5-tricarbonitrile
PubChem CID14795337
Molecular FormulaC9H3N3S
Molecular Weight185.21 g/mol
Exact Mass185.00
IUPAC Name2-sulfanylbenzene-1,3,5-tricarbonitrile
SMILESN#Cc1cc(C#N)c(S)c(C#N)c1
InChIInChI=1S/C9H3N3S/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,13H
InChIKeyWPCCQPZWKCHMGT-UHFFFAOYSA-N
XLogP1.59
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.21
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylbenzene-1,3,5-tricarbonitrile?
The IUPAC name of 2-sulfanylbenzene-1,3,5-tricarbonitrile (CID 14795337) is 2-sulfanylbenzene-1,3,5-tricarbonitrile.
What is the SMILES notation for 2-sulfanylbenzene-1,3,5-tricarbonitrile?
The canonical SMILES for 2-sulfanylbenzene-1,3,5-tricarbonitrile is N#Cc1cc(C#N)c(S)c(C#N)c1.
What is the InChIKey of 2-sulfanylbenzene-1,3,5-tricarbonitrile?
The InChIKey is WPCCQPZWKCHMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3N3S/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-2,13H.
What are the key properties of 2-sulfanylbenzene-1,3,5-tricarbonitrile?
2-sulfanylbenzene-1,3,5-tricarbonitrile has a molecular weight of 185.21 g/mol, XLogP of 1.59, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylbenzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 14795337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).