2-(4-bromothiophen-2-yl)-3-methylbutanenitrile

C9H10BrNS — CID 116964631

IUPAC2-(4-bromothiophen-2-yl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)c1cc(Br)cs1
InChIInChI=1S/C9H10BrNS/c1-6(2)8(4-11)9-3-7(10)5-12-9/h3,5-6,8H,1-2H3
InChIKeyVVANLRWOHZTQGH-UHFFFAOYSA-N
MW244.16 g/mol
LogP3.77
Rot. Bonds2

About 2-(4-bromothiophen-2-yl)-3-methylbutanenitrile

2-(4-bromothiophen-2-yl)-3-methylbutanenitrile (PubChem CID 116964631) has the molecular formula C9H10BrNS and a molecular weight of 244.16 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-3-methylbutanenitrile
PubChem CID116964631
Molecular FormulaC9H10BrNS
Molecular Weight244.16 g/mol
Exact Mass242.97
IUPAC Name2-(4-bromothiophen-2-yl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)c1cc(Br)cs1
InChIInChI=1S/C9H10BrNS/c1-6(2)8(4-11)9-3-7(10)5-12-9/h3,5-6,8H,1-2H3
InChIKeyVVANLRWOHZTQGH-UHFFFAOYSA-N
XLogP3.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanenitrile
CID 116946358
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-3-methylbutanenitrile
CID 116891532
1-(4-bromothiophen-2-yl)ethanol
CID 12792392
(1S)-1-(4-bromothiophen-2-yl)ethanamine
CID 64712232
(1S)-1-(4-bromothiophen-2-yl)ethanamine;hydrochloride
CID 155903190
2-(4-bromothiophen-2-yl)-2-(propylamino)acetonitrile
CID 61345805
(1S)-1-(4-bromothiophen-2-yl)-N-methylethanamine
CID 95366093
2-amino-1-(4-bromothiophen-2-yl)-3-methylbutan-1-ol
CID 21152201
3-(4-bromothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile
CID 116910433
amino 2-(4-bromothiophen-2-yl)propanoate
CID 90857194
4-bromo-2-pentan-3-ylthiophene
CID 82390181
2-(4-bromothiophen-2-yl)-2-(3-fluoro-5-methylanilino)acetonitrile
CID 79055548

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-3-methylbutanenitrile?
The IUPAC name of 2-(4-bromothiophen-2-yl)-3-methylbutanenitrile (CID 116964631) is 2-(4-bromothiophen-2-yl)-3-methylbutanenitrile.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-3-methylbutanenitrile?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-3-methylbutanenitrile is CC(C)C(C#N)c1cc(Br)cs1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-3-methylbutanenitrile?
The InChIKey is VVANLRWOHZTQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNS/c1-6(2)8(4-11)9-3-7(10)5-12-9/h3,5-6,8H,1-2H3.
What are the key properties of 2-(4-bromothiophen-2-yl)-3-methylbutanenitrile?
2-(4-bromothiophen-2-yl)-3-methylbutanenitrile has a molecular weight of 244.16 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-3-methylbutanenitrile is sourced from PubChem (CID 116964631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).