2-(5-chlorothiophen-2-yl)-3-methylbutanenitrile

C9H10ClNS — CID 82076378

IUPAC2-(5-chlorothiophen-2-yl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)c1ccc(Cl)s1
InChIInChI=1S/C9H10ClNS/c1-6(2)7(5-11)8-3-4-9(10)12-8/h3-4,6-7H,1-2H3
InChIKeyVDEQEFGJPQPVJB-UHFFFAOYSA-N
MW199.71 g/mol
LogP3.66
Rot. Bonds2

About 2-(5-chlorothiophen-2-yl)-3-methylbutanenitrile

2-(5-chlorothiophen-2-yl)-3-methylbutanenitrile (PubChem CID 82076378) has the molecular formula C9H10ClNS and a molecular weight of 199.71 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-3-methylbutanenitrile
PubChem CID82076378
Molecular FormulaC9H10ClNS
Molecular Weight199.71 g/mol
Exact Mass199.02
IUPAC Name2-(5-chlorothiophen-2-yl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)c1ccc(Cl)s1
InChIInChI=1S/C9H10ClNS/c1-6(2)7(5-11)8-3-4-9(10)12-8/h3-4,6-7H,1-2H3
InChIKeyVDEQEFGJPQPVJB-UHFFFAOYSA-N
XLogP3.66
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.71
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-bromoethyl)-5-chlorothiophene
CID 61096745
1-(5-chlorothiophen-2-yl)-2-methylpropan-1-ol
CID 61088930
1-(5-chlorothiophen-2-yl)-N-[1-(5-chlorothiophen-2-yl)ethyl]ethanamine
CID 43692517
2-chloro-5-propan-2-ylthiophene;2-propan-2-ylthiophene
CID 165073785
3-(5-chlorothiophen-2-yl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 79136995
2-chloro-5-(1-isothiocyanatoethyl)thiophene
CID 61472775
1-[2-amino-1-(5-chlorothiophen-2-yl)propyl]imidazole-4,5-dicarbonitrile
CID 112594940
3-(5-chlorothiophen-2-yl)-N,4-dimethylpentanamide
CID 82085991
2-(5-chlorothiophen-2-yl)-2-pyrimidin-2-ylacetonitrile
CID 116833448
1-(5-chlorothiophen-2-yl)-2-methylbutan-1-amine
CID 43114556
(5-chlorothiophen-2-yl)-methoxymethanamine
CID 116947254
3-(5-chlorothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile
CID 116910406

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-3-methylbutanenitrile?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-3-methylbutanenitrile (CID 82076378) is 2-(5-chlorothiophen-2-yl)-3-methylbutanenitrile.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-3-methylbutanenitrile?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-3-methylbutanenitrile is CC(C)C(C#N)c1ccc(Cl)s1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-3-methylbutanenitrile?
The InChIKey is VDEQEFGJPQPVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNS/c1-6(2)7(5-11)8-3-4-9(10)12-8/h3-4,6-7H,1-2H3.
What are the key properties of 2-(5-chlorothiophen-2-yl)-3-methylbutanenitrile?
2-(5-chlorothiophen-2-yl)-3-methylbutanenitrile has a molecular weight of 199.71 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-3-methylbutanenitrile is sourced from PubChem (CID 82076378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).