3,3-bis(methylsulfanyl)-2-pyridin-2-ylprop-2-enenitrile

C10H10N2S2 — CID 2826015

IUPAC3,3-bis(methylsulfanyl)-2-pyridin-2-ylprop-2-enenitrile
SMILESCSC(SC)=C(C#N)c1ccccn1
InChIInChI=1S/C10H10N2S2/c1-13-10(14-2)8(7-11)9-5-3-4-6-12-9/h3-6H,1-2H3
InChIKeyWMDXYHIKZCHDMX-UHFFFAOYSA-N
MW222.34 g/mol
LogP3.00
Rot. Bonds3

About 3,3-bis(methylsulfanyl)-2-pyridin-2-ylprop-2-enenitrile

3,3-bis(methylsulfanyl)-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 2826015) has the molecular formula C10H10N2S2 and a molecular weight of 222.34 g/mol. Its IUPAC name is 3,3-bis(methylsulfanyl)-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name3,3-bis(methylsulfanyl)-2-pyridin-2-ylprop-2-enenitrile
PubChem CID2826015
Molecular FormulaC10H10N2S2
Molecular Weight222.34 g/mol
Exact Mass222.03
IUPAC Name3,3-bis(methylsulfanyl)-2-pyridin-2-ylprop-2-enenitrile
SMILESCSC(SC)=C(C#N)c1ccccn1
InChIInChI=1S/C10H10N2S2/c1-13-10(14-2)8(7-11)9-5-3-4-6-12-9/h3-6H,1-2H3
InChIKeyWMDXYHIKZCHDMX-UHFFFAOYSA-N
XLogP3.00
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3-bis(methylsulfanyl)-2-pyridin-2-ylprop-2-enenitrile 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 3,3-bis(methylsulfanyl)-2-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of 3,3-bis(methylsulfanyl)-2-pyridin-2-ylprop-2-enenitrile (CID 2826015) is 3,3-bis(methylsulfanyl)-2-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for 3,3-bis(methylsulfanyl)-2-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for 3,3-bis(methylsulfanyl)-2-pyridin-2-ylprop-2-enenitrile is CSC(SC)=C(C#N)c1ccccn1.
What is the InChIKey of 3,3-bis(methylsulfanyl)-2-pyridin-2-ylprop-2-enenitrile?
The InChIKey is WMDXYHIKZCHDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S2/c1-13-10(14-2)8(7-11)9-5-3-4-6-12-9/h3-6H,1-2H3.
What are the key properties of 3,3-bis(methylsulfanyl)-2-pyridin-2-ylprop-2-enenitrile?
3,3-bis(methylsulfanyl)-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 222.34 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(methylsulfanyl)-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 2826015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).