4-[(4-bromophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile

C15H9BrN2S — CID 71461236

IUPAC4-[(4-bromophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(SCc2ccc(Br)cc2)cc1C#N
InChIInChI=1S/C15H9BrN2S/c16-14-4-1-11(2-5-14)10-19-15-6-3-12(8-17)13(7-15)9-18/h1-7H,10H2
InChIKeyBYMBXVDUMFYTBP-UHFFFAOYSA-N
MW329.22 g/mol
LogP4.48
Rot. Bonds3

About 4-[(4-bromophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile

4-[(4-bromophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile (PubChem CID 71461236) has the molecular formula C15H9BrN2S and a molecular weight of 329.22 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(4-bromophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile
PubChem CID71461236
Molecular FormulaC15H9BrN2S
Molecular Weight329.22 g/mol
Exact Mass327.97
IUPAC Name4-[(4-bromophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(SCc2ccc(Br)cc2)cc1C#N
InChIInChI=1S/C15H9BrN2S/c16-14-4-1-11(2-5-14)10-19-15-6-3-12(8-17)13(7-15)9-18/h1-7H,10H2
InChIKeyBYMBXVDUMFYTBP-UHFFFAOYSA-N
XLogP4.48
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Phenylthio)phthalonitrile
CID 371801
4-Benzylsulfanylbenzene-1,2-dicarbonitrile
CID 11276756
4-((4-Bromophenyl)thio)benZonitrile
CID 43090939
4-[(4-Bromophenyl)methylsulfanyl]benzonitrile
CID 55471035
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-(4-Bromophenyl)sulfanylbenzene-1,2-dicarbonitrile
CID 71461238
4-(4-Methylphenyl)sulfanylbenzene-1,2-dicarbonitrile
CID 10705820
4-Bromophenyl 4-cyanobenzyl sulfane
CID 43235891
3-Benzyl-4-(4-bromophenyl)-2-methyl-6-methylsulfanylbenzonitrile
CID 164686249
4-(2-Bromophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 43345278

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(4-bromophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile (CID 71461236) is 4-[(4-bromophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(4-bromophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(4-bromophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile is N#Cc1ccc(SCc2ccc(Br)cc2)cc1C#N.
What is the InChIKey of 4-[(4-bromophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile?
The InChIKey is BYMBXVDUMFYTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2S/c16-14-4-1-11(2-5-14)10-19-15-6-3-12(8-17)13(7-15)9-18/h1-7H,10H2.
What are the key properties of 4-[(4-bromophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile?
4-[(4-bromophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile has a molecular weight of 329.22 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methylsulfanyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 71461236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).