5-(aminomethyl)-2-phenylsulfanylbenzonitrile

C14H12N2S — CID 114063913

IUPAC5-(aminomethyl)-2-phenylsulfanylbenzonitrile
SMILESN#Cc1cc(CN)ccc1Sc1ccccc1
InChIInChI=1S/C14H12N2S/c15-9-11-6-7-14(12(8-11)10-16)17-13-4-2-1-3-5-13/h1-8H,9,15H2
InChIKeyZSMUOISKCNMNBR-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.17
Rot. Bonds3

About 5-(aminomethyl)-2-phenylsulfanylbenzonitrile

5-(aminomethyl)-2-phenylsulfanylbenzonitrile (PubChem CID 114063913) has the molecular formula C14H12N2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 5-(aminomethyl)-2-phenylsulfanylbenzonitrile.

Molecular Properties

Compound Name5-(aminomethyl)-2-phenylsulfanylbenzonitrile
PubChem CID114063913
Molecular FormulaC14H12N2S
Molecular Weight240.33 g/mol
Exact Mass240.07
IUPAC Name5-(aminomethyl)-2-phenylsulfanylbenzonitrile
SMILESN#Cc1cc(CN)ccc1Sc1ccccc1
InChIInChI=1S/C14H12N2S/c15-9-11-6-7-14(12(8-11)10-16)17-13-4-2-1-3-5-13/h1-8H,9,15H2
InChIKeyZSMUOISKCNMNBR-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-phenylsulfanylbenzonitrile?
The IUPAC name of 5-(aminomethyl)-2-phenylsulfanylbenzonitrile (CID 114063913) is 5-(aminomethyl)-2-phenylsulfanylbenzonitrile.
What is the SMILES notation for 5-(aminomethyl)-2-phenylsulfanylbenzonitrile?
The canonical SMILES for 5-(aminomethyl)-2-phenylsulfanylbenzonitrile is N#Cc1cc(CN)ccc1Sc1ccccc1.
What is the InChIKey of 5-(aminomethyl)-2-phenylsulfanylbenzonitrile?
The InChIKey is ZSMUOISKCNMNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S/c15-9-11-6-7-14(12(8-11)10-16)17-13-4-2-1-3-5-13/h1-8H,9,15H2.
What are the key properties of 5-(aminomethyl)-2-phenylsulfanylbenzonitrile?
5-(aminomethyl)-2-phenylsulfanylbenzonitrile has a molecular weight of 240.33 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-phenylsulfanylbenzonitrile is sourced from PubChem (CID 114063913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).