2-phenylsulfanylbenzene-1,3-dicarbonitrile

C14H8N2S — CID 12778716

IUPAC2-phenylsulfanylbenzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1Sc1ccccc1
InChIInChI=1S/C14H8N2S/c15-9-11-5-4-6-12(10-16)14(11)17-13-7-2-1-3-8-13/h1-8H
InChIKeyWHCKLCFBIDTRCK-UHFFFAOYSA-N
MW236.30 g/mol
LogP3.58
Rot. Bonds2

About 2-phenylsulfanylbenzene-1,3-dicarbonitrile

2-phenylsulfanylbenzene-1,3-dicarbonitrile (PubChem CID 12778716) has the molecular formula C14H8N2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 2-phenylsulfanylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-phenylsulfanylbenzene-1,3-dicarbonitrile
PubChem CID12778716
Molecular FormulaC14H8N2S
Molecular Weight236.30 g/mol
Exact Mass236.04
IUPAC Name2-phenylsulfanylbenzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1Sc1ccccc1
InChIInChI=1S/C14H8N2S/c15-9-11-5-4-6-12(10-16)14(11)17-13-7-2-1-3-8-13/h1-8H
InChIKeyWHCKLCFBIDTRCK-UHFFFAOYSA-N
XLogP3.58
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Phenylthio)phthalonitrile
CID 371801
4-Cyclohexylthio-benzonitrile
CID 58495647
2-(Methylthio)benzonitrile
CID 138781
3-(Phenylthio)phthalonitrile
CID 616716
4-(Tert-butylsulfanyl)benzonitrile
CID 14950093
Dibenzo[b,f]thiepine-10-carbonitrile
CID 826353
4-[(4-Fluorophenyl)methylsulfanyl]benzonitrile
CID 71457606
4-(2-Phenylethylsulfanyl)benzonitrile
CID 71455816
4-(Benzylthio)benzonitrile
CID 852572
Phenyl(phenylthio)acetonitrile
CID 303970
2,2'-Dithiobis(benzonitrile)
CID 385957
4-(Phenylsulfanyl)benzonitrile
CID 12743534

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2-phenylsulfanylbenzene-1,3-dicarbonitrile (CID 12778716) is 2-phenylsulfanylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-phenylsulfanylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-phenylsulfanylbenzene-1,3-dicarbonitrile is N#Cc1cccc(C#N)c1Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanylbenzene-1,3-dicarbonitrile?
The InChIKey is WHCKLCFBIDTRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2S/c15-9-11-5-4-6-12(10-16)14(11)17-13-7-2-1-3-8-13/h1-8H.
What are the key properties of 2-phenylsulfanylbenzene-1,3-dicarbonitrile?
2-phenylsulfanylbenzene-1,3-dicarbonitrile has a molecular weight of 236.30 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 12778716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).