3-phenylsulfanylbenzene-1,2-dicarbonitrile

C14H8N2S — CID 616716

IUPAC3-phenylsulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(Sc2ccccc2)c1C#N
InChIInChI=1S/C14H8N2S/c15-9-11-5-4-8-14(13(11)10-16)17-12-6-2-1-3-7-12/h1-8H
InChIKeyCAUWFTZWRWFKAG-UHFFFAOYSA-N
MW236.30 g/mol
LogP3.58
Rot. Bonds2

About 3-phenylsulfanylbenzene-1,2-dicarbonitrile

3-phenylsulfanylbenzene-1,2-dicarbonitrile (PubChem CID 616716) has the molecular formula C14H8N2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-phenylsulfanylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-phenylsulfanylbenzene-1,2-dicarbonitrile
PubChem CID616716
Molecular FormulaC14H8N2S
Molecular Weight236.30 g/mol
Exact Mass236.04
IUPAC Name3-phenylsulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(Sc2ccccc2)c1C#N
InChIInChI=1S/C14H8N2S/c15-9-11-5-4-8-14(13(11)10-16)17-12-6-2-1-3-7-12/h1-8H
InChIKeyCAUWFTZWRWFKAG-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-(o-Tolylthio)-2-(trifluoromethyl)benzonitrile
CID 44565202
4-Benzylsulfanylbenzene-1,2-dicarbonitrile
CID 11276756
4-(Mesitylthio)-2-(trifluoromethyl)benzonitrile
CID 44565205
Dibenzo[b,f]thiepine-10-carbonitrile
CID 826353
4-(Tert-butylthio)-2-(trifluoromethyl)benzonitrile
CID 43138588
4-(2-Fluorophenylthio)-2-(trifluoromethyl)benzonitrile
CID 43320749
4-(2,6-Dimethylphenylthio)-3-(trifluoromethyl)benzonitrile
CID 44565204
4-[(4-Fluorophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile
CID 71452280
4-(2-Phenylethylsulfanyl)benzene-1,2-dicarbonitrile
CID 71452281
4-Cyclohexylsulfanylbenzene-1,2-dicarbonitrile
CID 71454081
4-Cyclopentylsulfanylbenzene-1,2-dicarbonitrile
CID 71461239

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanylbenzene-1,2-dicarbonitrile?
The IUPAC name of 3-phenylsulfanylbenzene-1,2-dicarbonitrile (CID 616716) is 3-phenylsulfanylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-phenylsulfanylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 3-phenylsulfanylbenzene-1,2-dicarbonitrile is N#Cc1cccc(Sc2ccccc2)c1C#N.
What is the InChIKey of 3-phenylsulfanylbenzene-1,2-dicarbonitrile?
The InChIKey is CAUWFTZWRWFKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2S/c15-9-11-5-4-8-14(13(11)10-16)17-12-6-2-1-3-7-12/h1-8H.
What are the key properties of 3-phenylsulfanylbenzene-1,2-dicarbonitrile?
3-phenylsulfanylbenzene-1,2-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 3-phenylsulfanylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 616716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).