2-(cyanomethylsulfanylmethyl)benzonitrile

C10H8N2S — CID 82178139

IUPAC2-(cyanomethylsulfanylmethyl)benzonitrile
SMILESN#CCSCc1ccccc1C#N
InChIInChI=1S/C10H8N2S/c11-5-6-13-8-10-4-2-1-3-9(10)7-12/h1-4H,6,8H2
InChIKeyNICDSWKEKGLJSZ-UHFFFAOYSA-N
MW188.25 g/mol
LogP2.32
Rot. Bonds3

About 2-(cyanomethylsulfanylmethyl)benzonitrile

2-(cyanomethylsulfanylmethyl)benzonitrile (PubChem CID 82178139) has the molecular formula C10H8N2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 2-(cyanomethylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(cyanomethylsulfanylmethyl)benzonitrile
PubChem CID82178139
Molecular FormulaC10H8N2S
Molecular Weight188.25 g/mol
Exact Mass188.04
IUPAC Name2-(cyanomethylsulfanylmethyl)benzonitrile
SMILESN#CCSCc1ccccc1C#N
InChIInChI=1S/C10H8N2S/c11-5-6-13-8-10-4-2-1-3-9(10)7-12/h1-4H,6,8H2
InChIKeyNICDSWKEKGLJSZ-UHFFFAOYSA-N
XLogP2.32
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanylmethyl)benzonitrile?
The IUPAC name of 2-(cyanomethylsulfanylmethyl)benzonitrile (CID 82178139) is 2-(cyanomethylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 2-(cyanomethylsulfanylmethyl)benzonitrile?
The canonical SMILES for 2-(cyanomethylsulfanylmethyl)benzonitrile is N#CCSCc1ccccc1C#N.
What is the InChIKey of 2-(cyanomethylsulfanylmethyl)benzonitrile?
The InChIKey is NICDSWKEKGLJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S/c11-5-6-13-8-10-4-2-1-3-9(10)7-12/h1-4H,6,8H2.
What are the key properties of 2-(cyanomethylsulfanylmethyl)benzonitrile?
2-(cyanomethylsulfanylmethyl)benzonitrile has a molecular weight of 188.25 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 82178139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).