3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzonitrile

C10H5BrN2S2 — CID 102818445

IUPAC3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzonitrile
SMILESN#Cc1cc(Br)cc(Sc2nccs2)c1
InChIInChI=1S/C10H5BrN2S2/c11-8-3-7(6-12)4-9(5-8)15-10-13-1-2-14-10/h1-5H
InChIKeyQDIAOACINLHEJE-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.93
Rot. Bonds2

About 3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzonitrile

3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzonitrile (PubChem CID 102818445) has the molecular formula C10H5BrN2S2 and a molecular weight of 297.20 g/mol. Its IUPAC name is 3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzonitrile
PubChem CID102818445
Molecular FormulaC10H5BrN2S2
Molecular Weight297.20 g/mol
Exact Mass295.91
IUPAC Name3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzonitrile
SMILESN#Cc1cc(Br)cc(Sc2nccs2)c1
InChIInChI=1S/C10H5BrN2S2/c11-8-3-7(6-12)4-9(5-8)15-10-13-1-2-14-10/h1-5H
InChIKeyQDIAOACINLHEJE-UHFFFAOYSA-N
XLogP3.93
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzonitrile?
The IUPAC name of 3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzonitrile (CID 102818445) is 3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzonitrile.
What is the SMILES notation for 3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzonitrile?
The canonical SMILES for 3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzonitrile is N#Cc1cc(Br)cc(Sc2nccs2)c1.
What is the InChIKey of 3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzonitrile?
The InChIKey is QDIAOACINLHEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrN2S2/c11-8-3-7(6-12)4-9(5-8)15-10-13-1-2-14-10/h1-5H.
What are the key properties of 3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzonitrile?
3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzonitrile has a molecular weight of 297.20 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzonitrile is sourced from PubChem (CID 102818445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).