4-propylsulfanylbenzene-1,2-dicarbonitrile

C11H10N2S — CID 70998491

IUPAC4-propylsulfanylbenzene-1,2-dicarbonitrile
SMILESCCCSc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C11H10N2S/c1-2-5-14-11-4-3-9(7-12)10(6-11)8-13/h3-4,6H,2,5H2,1H3
InChIKeyUYXYPTAJZFLABK-UHFFFAOYSA-N
MW202.28 g/mol
LogP2.93
Rot. Bonds3

About 4-propylsulfanylbenzene-1,2-dicarbonitrile

4-propylsulfanylbenzene-1,2-dicarbonitrile (PubChem CID 70998491) has the molecular formula C11H10N2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 4-propylsulfanylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-propylsulfanylbenzene-1,2-dicarbonitrile
PubChem CID70998491
Molecular FormulaC11H10N2S
Molecular Weight202.28 g/mol
Exact Mass202.06
IUPAC Name4-propylsulfanylbenzene-1,2-dicarbonitrile
SMILESCCCSc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C11H10N2S/c1-2-5-14-11-4-3-9(7-12)10(6-11)8-13/h3-4,6H,2,5H2,1H3
InChIKeyUYXYPTAJZFLABK-UHFFFAOYSA-N
XLogP2.93
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-propylsulfanylbenzene-1,2-dicarbonitrile 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-propylsulfanylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4-propylsulfanylbenzene-1,2-dicarbonitrile (CID 70998491) is 4-propylsulfanylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-propylsulfanylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-propylsulfanylbenzene-1,2-dicarbonitrile is CCCSc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-propylsulfanylbenzene-1,2-dicarbonitrile?
The InChIKey is UYXYPTAJZFLABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S/c1-2-5-14-11-4-3-9(7-12)10(6-11)8-13/h3-4,6H,2,5H2,1H3.
What are the key properties of 4-propylsulfanylbenzene-1,2-dicarbonitrile?
4-propylsulfanylbenzene-1,2-dicarbonitrile has a molecular weight of 202.28 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylsulfanylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 70998491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).