3-(2-bromo-1,3-thiazol-5-yl)-4-methylhexanenitrile

C10H13BrN2S — CID 155247382

IUPAC3-(2-bromo-1,3-thiazol-5-yl)-4-methylhexanenitrile
SMILESCCC(C)C(CC#N)c1cnc(Br)s1
InChIInChI=1S/C10H13BrN2S/c1-3-7(2)8(4-5-12)9-6-13-10(11)14-9/h6-8H,3-4H2,1-2H3
InChIKeyJUNIBRGKTXNTMI-UHFFFAOYSA-N
MW273.20 g/mol
LogP3.95
Rot. Bonds4

About 3-(2-bromo-1,3-thiazol-5-yl)-4-methylhexanenitrile

3-(2-bromo-1,3-thiazol-5-yl)-4-methylhexanenitrile (PubChem CID 155247382) has the molecular formula C10H13BrN2S and a molecular weight of 273.20 g/mol. Its IUPAC name is 3-(2-bromo-1,3-thiazol-5-yl)-4-methylhexanenitrile.

Molecular Properties

Compound Name3-(2-bromo-1,3-thiazol-5-yl)-4-methylhexanenitrile
PubChem CID155247382
Molecular FormulaC10H13BrN2S
Molecular Weight273.20 g/mol
Exact Mass272.00
IUPAC Name3-(2-bromo-1,3-thiazol-5-yl)-4-methylhexanenitrile
SMILESCCC(C)C(CC#N)c1cnc(Br)s1
InChIInChI=1S/C10H13BrN2S/c1-3-7(2)8(4-5-12)9-6-13-10(11)14-9/h6-8H,3-4H2,1-2H3
InChIKeyJUNIBRGKTXNTMI-UHFFFAOYSA-N
XLogP3.95
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methoxy-3-pyridinyl)-4-methylhexanenitrile
CID 167244780
(1S)-1-(2-bromo-1,3-thiazol-5-yl)ethanamine
CID 96955798
5-(1-cyano-3-methylpentan-2-yl)pyridine-3-carbonitrile
CID 155247391
(2-bromo-1,3-thiazol-5-yl)-ethoxymethanol
CID 134387990
3-[(5-bromo-3-pyridinyl)-methylamino]butanenitrile
CID 104531758
3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]pentanenitrile
CID 62645708
N-[(2-bromo-1,3-thiazol-5-yl)methyl]propan-2-amine
CID 117192655
5-bromo-N-(3-methylpentan-2-yl)-1,3-thiazol-2-amine
CID 130977842
3-(6-bromo-2-methylimidazo[4,5-c]pyridin-1-yl)butanenitrile
CID 90183960
2-bromo-5-(2-methoxyethyl)-1,3-thiazole
CID 117259730
N-[(2-bromo-1,3-thiazol-5-yl)methyl]-2-methylpropan-1-amine
CID 86691018
2-bromo-5-(propan-2-ylsulfonylmethyl)-1,3-thiazole
CID 117192612

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-1,3-thiazol-5-yl)-4-methylhexanenitrile?
The IUPAC name of 3-(2-bromo-1,3-thiazol-5-yl)-4-methylhexanenitrile (CID 155247382) is 3-(2-bromo-1,3-thiazol-5-yl)-4-methylhexanenitrile.
What is the SMILES notation for 3-(2-bromo-1,3-thiazol-5-yl)-4-methylhexanenitrile?
The canonical SMILES for 3-(2-bromo-1,3-thiazol-5-yl)-4-methylhexanenitrile is CCC(C)C(CC#N)c1cnc(Br)s1.
What is the InChIKey of 3-(2-bromo-1,3-thiazol-5-yl)-4-methylhexanenitrile?
The InChIKey is JUNIBRGKTXNTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S/c1-3-7(2)8(4-5-12)9-6-13-10(11)14-9/h6-8H,3-4H2,1-2H3.
What are the key properties of 3-(2-bromo-1,3-thiazol-5-yl)-4-methylhexanenitrile?
3-(2-bromo-1,3-thiazol-5-yl)-4-methylhexanenitrile has a molecular weight of 273.20 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-1,3-thiazol-5-yl)-4-methylhexanenitrile is sourced from PubChem (CID 155247382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).