2-amino-6-bromo-3-sulfanylbenzonitrile

C7H5BrN2S — CID 91874781

IUPAC2-amino-6-bromo-3-sulfanylbenzonitrile
SMILESN#Cc1c(Br)ccc(S)c1N
InChIInChI=1S/C7H5BrN2S/c8-5-1-2-6(11)7(10)4(5)3-9/h1-2,11H,10H2
InChIKeyDSZDUNSWQPXFHI-UHFFFAOYSA-N
MW229.10 g/mol
LogP2.19
Rot. Bonds

About 2-amino-6-bromo-3-sulfanylbenzonitrile

2-amino-6-bromo-3-sulfanylbenzonitrile (PubChem CID 91874781) has the molecular formula C7H5BrN2S and a molecular weight of 229.10 g/mol. Its IUPAC name is 2-amino-6-bromo-3-sulfanylbenzonitrile.

Molecular Properties

Compound Name2-amino-6-bromo-3-sulfanylbenzonitrile
PubChem CID91874781
Molecular FormulaC7H5BrN2S
Molecular Weight229.10 g/mol
Exact Mass227.94
IUPAC Name2-amino-6-bromo-3-sulfanylbenzonitrile
SMILESN#Cc1c(Br)ccc(S)c1N
InChIInChI=1S/C7H5BrN2S/c8-5-1-2-6(11)7(10)4(5)3-9/h1-2,11H,10H2
InChIKeyDSZDUNSWQPXFHI-UHFFFAOYSA-N
XLogP2.19
TPSA49.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.10
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-bromo-3-methoxybenzonitrile
CID 82013372
2-amino-3-bromo-6-(trifluoromethyl)benzonitrile
CID 122237339
2-amino-3-bromo-6-iodobenzonitrile
CID 82014648
6-bromo-3-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130855212
2,6-dibromobenzonitrile
CID 12683209
3,6-dibromo-2-fluorobenzonitrile
CID 50997948
3,6-dibromo-2-methylbenzonitrile
CID 171003305
3,6-dibromo-2-chlorobenzonitrile
CID 169336599
2-amino-3-[4-amino-3-(aminomethyl)-2-bromophenyl]-6-bromobenzonitrile
CID 171497313
3-bromo-6-methyl-2-sulfanylbenzonitrile
CID 171009713
3,6-dibromo-2-cyanobenzenesulfonamide
CID 171007059
4,5-diamino-3,6-dibromobenzene-1,2-dicarbonitrile
CID 121374097

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-bromo-3-sulfanylbenzonitrile?
The IUPAC name of 2-amino-6-bromo-3-sulfanylbenzonitrile (CID 91874781) is 2-amino-6-bromo-3-sulfanylbenzonitrile.
What is the SMILES notation for 2-amino-6-bromo-3-sulfanylbenzonitrile?
The canonical SMILES for 2-amino-6-bromo-3-sulfanylbenzonitrile is N#Cc1c(Br)ccc(S)c1N.
What is the InChIKey of 2-amino-6-bromo-3-sulfanylbenzonitrile?
The InChIKey is DSZDUNSWQPXFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2S/c8-5-1-2-6(11)7(10)4(5)3-9/h1-2,11H,10H2.
What are the key properties of 2-amino-6-bromo-3-sulfanylbenzonitrile?
2-amino-6-bromo-3-sulfanylbenzonitrile has a molecular weight of 229.10 g/mol, XLogP of 2.19, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-bromo-3-sulfanylbenzonitrile is sourced from PubChem (CID 91874781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).