5-amino-2-benzylsulfanylbenzonitrile

C14H12N2S — CID 2728475

IUPAC5-amino-2-benzylsulfanylbenzonitrile
SMILESN#Cc1cc(N)ccc1SCc1ccccc1
InChIInChI=1S/C14H12N2S/c15-9-12-8-13(16)6-7-14(12)17-10-11-4-2-1-3-5-11/h1-8H,10,16H2
InChIKeyYJTYKUNLNUQZBO-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.43
Rot. Bonds3

About 5-amino-2-benzylsulfanylbenzonitrile

5-amino-2-benzylsulfanylbenzonitrile (PubChem CID 2728475) has the molecular formula C14H12N2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 5-amino-2-benzylsulfanylbenzonitrile.

Molecular Properties

Compound Name5-amino-2-benzylsulfanylbenzonitrile
PubChem CID2728475
Molecular FormulaC14H12N2S
Molecular Weight240.33 g/mol
Exact Mass240.07
IUPAC Name5-amino-2-benzylsulfanylbenzonitrile
SMILESN#Cc1cc(N)ccc1SCc1ccccc1
InChIInChI=1S/C14H12N2S/c15-9-12-8-13(16)6-7-14(12)17-10-11-4-2-1-3-5-11/h1-8H,10,16H2
InChIKeyYJTYKUNLNUQZBO-UHFFFAOYSA-N
XLogP3.43
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-benzylsulfanylbenzonitrile?
The IUPAC name of 5-amino-2-benzylsulfanylbenzonitrile (CID 2728475) is 5-amino-2-benzylsulfanylbenzonitrile.
What is the SMILES notation for 5-amino-2-benzylsulfanylbenzonitrile?
The canonical SMILES for 5-amino-2-benzylsulfanylbenzonitrile is N#Cc1cc(N)ccc1SCc1ccccc1.
What is the InChIKey of 5-amino-2-benzylsulfanylbenzonitrile?
The InChIKey is YJTYKUNLNUQZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S/c15-9-12-8-13(16)6-7-14(12)17-10-11-4-2-1-3-5-11/h1-8H,10,16H2.
What are the key properties of 5-amino-2-benzylsulfanylbenzonitrile?
5-amino-2-benzylsulfanylbenzonitrile has a molecular weight of 240.33 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-benzylsulfanylbenzonitrile is sourced from PubChem (CID 2728475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).