4-phenylsulfanylbenzonitrile

C13H9NS — CID 12743534

IUPAC4-phenylsulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C13H9NS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H
InChIKeyBPUORBVHZGHTPR-UHFFFAOYSA-N
MW211.29 g/mol
LogP3.71
Rot. Bonds2

About 4-phenylsulfanylbenzonitrile

4-phenylsulfanylbenzonitrile (PubChem CID 12743534) has the molecular formula C13H9NS and a molecular weight of 211.29 g/mol. Its IUPAC name is 4-phenylsulfanylbenzonitrile.

Molecular Properties

Compound Name4-phenylsulfanylbenzonitrile
PubChem CID12743534
Molecular FormulaC13H9NS
Molecular Weight211.29 g/mol
Exact Mass211.05
IUPAC Name4-phenylsulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C13H9NS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H
InChIKeyBPUORBVHZGHTPR-UHFFFAOYSA-N
XLogP3.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanylbenzonitrile?
The IUPAC name of 4-phenylsulfanylbenzonitrile (CID 12743534) is 4-phenylsulfanylbenzonitrile.
What is the SMILES notation for 4-phenylsulfanylbenzonitrile?
The canonical SMILES for 4-phenylsulfanylbenzonitrile is N#Cc1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 4-phenylsulfanylbenzonitrile?
The InChIKey is BPUORBVHZGHTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H.
What are the key properties of 4-phenylsulfanylbenzonitrile?
4-phenylsulfanylbenzonitrile has a molecular weight of 211.29 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanylbenzonitrile is sourced from PubChem (CID 12743534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).