4-benzylsulfanylbenzonitrile

C14H11NS — CID 852572

IUPAC4-benzylsulfanylbenzonitrile
SMILESN#Cc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C14H11NS/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9H,11H2
InChIKeyOSFPURHZZWDHNR-UHFFFAOYSA-N
MW225.32 g/mol
LogP3.85
Rot. Bonds3

About 4-benzylsulfanylbenzonitrile

4-benzylsulfanylbenzonitrile (PubChem CID 852572) has the molecular formula C14H11NS and a molecular weight of 225.32 g/mol. Its IUPAC name is 4-benzylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-benzylsulfanylbenzonitrile
PubChem CID852572
Molecular FormulaC14H11NS
Molecular Weight225.32 g/mol
Exact Mass225.06
IUPAC Name4-benzylsulfanylbenzonitrile
SMILESN#Cc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C14H11NS/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9H,11H2
InChIKeyOSFPURHZZWDHNR-UHFFFAOYSA-N
XLogP3.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanylbenzonitrile?
The IUPAC name of 4-benzylsulfanylbenzonitrile (CID 852572) is 4-benzylsulfanylbenzonitrile.
What is the SMILES notation for 4-benzylsulfanylbenzonitrile?
The canonical SMILES for 4-benzylsulfanylbenzonitrile is N#Cc1ccc(SCc2ccccc2)cc1.
What is the InChIKey of 4-benzylsulfanylbenzonitrile?
The InChIKey is OSFPURHZZWDHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NS/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9H,11H2.
What are the key properties of 4-benzylsulfanylbenzonitrile?
4-benzylsulfanylbenzonitrile has a molecular weight of 225.32 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanylbenzonitrile is sourced from PubChem (CID 852572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).