2-(2-aminoethylsulfanylmethyl)benzonitrile

C10H12N2S — CID 4962233

IUPAC2-(2-aminoethylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccccc1CSCCN
InChIInChI=1S/C10H12N2S/c11-5-6-13-8-10-4-2-1-3-9(10)7-12/h1-4H,5-6,8,11H2
InChIKeyZGCYQMZFTBIZNA-UHFFFAOYSA-N
MW192.29 g/mol
LogP1.75
Rot. Bonds4

About 2-(2-aminoethylsulfanylmethyl)benzonitrile

2-(2-aminoethylsulfanylmethyl)benzonitrile (PubChem CID 4962233) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-aminoethylsulfanylmethyl)benzonitrile
PubChem CID4962233
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name2-(2-aminoethylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccccc1CSCCN
InChIInChI=1S/C10H12N2S/c11-5-6-13-8-10-4-2-1-3-9(10)7-12/h1-4H,5-6,8,11H2
InChIKeyZGCYQMZFTBIZNA-UHFFFAOYSA-N
XLogP1.75
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 51.75
H-Bond Donors ≤ 51
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-(2-aminoethylsulfanylmethyl)benzonitrile?
The IUPAC name of 2-(2-aminoethylsulfanylmethyl)benzonitrile (CID 4962233) is 2-(2-aminoethylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 2-(2-aminoethylsulfanylmethyl)benzonitrile?
The canonical SMILES for 2-(2-aminoethylsulfanylmethyl)benzonitrile is N#Cc1ccccc1CSCCN.
What is the InChIKey of 2-(2-aminoethylsulfanylmethyl)benzonitrile?
The InChIKey is ZGCYQMZFTBIZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S/c11-5-6-13-8-10-4-2-1-3-9(10)7-12/h1-4H,5-6,8,11H2.
What are the key properties of 2-(2-aminoethylsulfanylmethyl)benzonitrile?
2-(2-aminoethylsulfanylmethyl)benzonitrile has a molecular weight of 192.29 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 4962233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).