3-[3-(2-bromoethyl)-2H-1,3-thiazol-4-yl]benzonitrile

C12H11BrN2S — CID 175443629

IUPAC3-[3-(2-bromoethyl)-2H-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1cccc(C2=CSCN2CCBr)c1
InChIInChI=1S/C12H11BrN2S/c13-4-5-15-9-16-8-12(15)11-3-1-2-10(6-11)7-14/h1-3,6,8H,4-5,9H2
InChIKeyHFRCNCWOLYXUSE-UHFFFAOYSA-N
MW295.21 g/mol
LogP3.26
Rot. Bonds3

About 3-[3-(2-bromoethyl)-2H-1,3-thiazol-4-yl]benzonitrile

3-[3-(2-bromoethyl)-2H-1,3-thiazol-4-yl]benzonitrile (PubChem CID 175443629) has the molecular formula C12H11BrN2S and a molecular weight of 295.21 g/mol. Its IUPAC name is 3-[3-(2-bromoethyl)-2H-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(2-bromoethyl)-2H-1,3-thiazol-4-yl]benzonitrile
PubChem CID175443629
Molecular FormulaC12H11BrN2S
Molecular Weight295.21 g/mol
Exact Mass293.98
IUPAC Name3-[3-(2-bromoethyl)-2H-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1cccc(C2=CSCN2CCBr)c1
InChIInChI=1S/C12H11BrN2S/c13-4-5-15-9-16-8-12(15)11-3-1-2-10(6-11)7-14/h1-3,6,8H,4-5,9H2
InChIKeyHFRCNCWOLYXUSE-UHFFFAOYSA-N
XLogP3.26
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-bromoethyl)phenyl]benzonitrile
CID 175237983
3-[5-(3-cyanophenyl)thiophen-2-yl]benzonitrile
CID 11243141
3-(2,6-dibromophenyl)benzonitrile
CID 153317641
3-[4-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]phenyl]benzonitrile
CID 67528824
zinc 3-(bromomethyl)benzonitrile
CID 18999076
3-(furan-2-yl)benzonitrile
CID 4163731
tert-butyl 5-(bromomethyl)-3-(3-cyanophenyl)pyrazole-1-carboxylate
CID 89082829
ethane;3-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 144584571
3-(2,6-difluorophenyl)benzonitrile
CID 83810039
3-[5-(bromomethyl)-4-phenyl-1,2,4-triazol-3-yl]benzonitrile
CID 115398767
3-(5-bromo-4-methylthiophen-2-yl)benzonitrile
CID 132540534
3-(5-methylfuran-2-yl)benzonitrile
CID 4058362

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromoethyl)-2H-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-[3-(2-bromoethyl)-2H-1,3-thiazol-4-yl]benzonitrile (CID 175443629) is 3-[3-(2-bromoethyl)-2H-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[3-(2-bromoethyl)-2H-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-[3-(2-bromoethyl)-2H-1,3-thiazol-4-yl]benzonitrile is N#Cc1cccc(C2=CSCN2CCBr)c1.
What is the InChIKey of 3-[3-(2-bromoethyl)-2H-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is HFRCNCWOLYXUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2S/c13-4-5-15-9-16-8-12(15)11-3-1-2-10(6-11)7-14/h1-3,6,8H,4-5,9H2.
What are the key properties of 3-[3-(2-bromoethyl)-2H-1,3-thiazol-4-yl]benzonitrile?
3-[3-(2-bromoethyl)-2H-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 295.21 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromoethyl)-2H-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 175443629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).