2-bromo-6-(2-bromophenyl)sulfanylbenzonitrile

C13H7Br2NS — CID 114884190

IUPAC2-bromo-6-(2-bromophenyl)sulfanylbenzonitrile
SMILESN#Cc1c(Br)cccc1Sc1ccccc1Br
InChIInChI=1S/C13H7Br2NS/c14-10-5-3-7-12(9(10)8-16)17-13-6-2-1-4-11(13)15/h1-7H
InChIKeyISMHWYZADJVTMU-UHFFFAOYSA-N
MW369.08 g/mol
LogP5.23
Rot. Bonds2

About 2-bromo-6-(2-bromophenyl)sulfanylbenzonitrile

2-bromo-6-(2-bromophenyl)sulfanylbenzonitrile (PubChem CID 114884190) has the molecular formula C13H7Br2NS and a molecular weight of 369.08 g/mol. Its IUPAC name is 2-bromo-6-(2-bromophenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-bromo-6-(2-bromophenyl)sulfanylbenzonitrile
PubChem CID114884190
Molecular FormulaC13H7Br2NS
Molecular Weight369.08 g/mol
Exact Mass366.87
IUPAC Name2-bromo-6-(2-bromophenyl)sulfanylbenzonitrile
SMILESN#Cc1c(Br)cccc1Sc1ccccc1Br
InChIInChI=1S/C13H7Br2NS/c14-10-5-3-7-12(9(10)8-16)17-13-6-2-1-4-11(13)15/h1-7H
InChIKeyISMHWYZADJVTMU-UHFFFAOYSA-N
XLogP5.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.08
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-6-propan-2-ylsulfanylbenzonitrile
CID 114884205
2,6-dibromobenzonitrile
CID 12683209
2-bromo-6-(2-methylfuran-3-yl)sulfanylbenzonitrile
CID 107780116
2-(4-amino-2,6-difluorophenyl)sulfanyl-6-bromobenzonitrile
CID 114887614
2,6-bis[(2-chlorophenyl)sulfanyl]benzonitrile
CID 10249651
2,6-bis(phenylsulfanyl)benzonitrile
CID 139640767
4-amino-3-(2-bromophenyl)sulfanylbenzonitrile
CID 113444406
6-(2-bromophenyl)sulfanylpyridine-3-carbonitrile
CID 43236174
3,6-bis[(2-methylphenyl)sulfanyl]benzene-1,2-dicarbonitrile
CID 58583764
2-[5-(3-bromo-2-cyanophenyl)sulfanyltetrazol-1-yl]acetic acid
CID 114883022
2-bromo-6-(2-bromophenoxy)benzonitrile
CID 114881565
2-bromo-6-(2-bromoanilino)benzonitrile
CID 114880504

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-bromophenyl)sulfanylbenzonitrile?
The IUPAC name of 2-bromo-6-(2-bromophenyl)sulfanylbenzonitrile (CID 114884190) is 2-bromo-6-(2-bromophenyl)sulfanylbenzonitrile.
What is the SMILES notation for 2-bromo-6-(2-bromophenyl)sulfanylbenzonitrile?
The canonical SMILES for 2-bromo-6-(2-bromophenyl)sulfanylbenzonitrile is N#Cc1c(Br)cccc1Sc1ccccc1Br.
What is the InChIKey of 2-bromo-6-(2-bromophenyl)sulfanylbenzonitrile?
The InChIKey is ISMHWYZADJVTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2NS/c14-10-5-3-7-12(9(10)8-16)17-13-6-2-1-4-11(13)15/h1-7H.
What are the key properties of 2-bromo-6-(2-bromophenyl)sulfanylbenzonitrile?
2-bromo-6-(2-bromophenyl)sulfanylbenzonitrile has a molecular weight of 369.08 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2-bromophenyl)sulfanylbenzonitrile is sourced from PubChem (CID 114884190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).