3-methyl-2-thiophen-2-ylbut-2-enenitrile

C9H9NS — CID 82074725

IUPAC3-methyl-2-thiophen-2-ylbut-2-enenitrile
SMILESCC(C)=C(C#N)c1cccs1
InChIInChI=1S/C9H9NS/c1-7(2)8(6-10)9-4-3-5-11-9/h3-5H,1-2H3
InChIKeyJLYFZNPMZXWCDF-UHFFFAOYSA-N
MW163.24 g/mol
LogP3.07
Rot. Bonds1

About 3-methyl-2-thiophen-2-ylbut-2-enenitrile

3-methyl-2-thiophen-2-ylbut-2-enenitrile (PubChem CID 82074725) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 3-methyl-2-thiophen-2-ylbut-2-enenitrile.

Molecular Properties

Compound Name3-methyl-2-thiophen-2-ylbut-2-enenitrile
PubChem CID82074725
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name3-methyl-2-thiophen-2-ylbut-2-enenitrile
SMILESCC(C)=C(C#N)c1cccs1
InChIInChI=1S/C9H9NS/c1-7(2)8(6-10)9-4-3-5-11-9/h3-5H,1-2H3
InChIKeyJLYFZNPMZXWCDF-UHFFFAOYSA-N
XLogP3.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile
CID 2781085
3-chloro-3-pyridin-4-yl-2-thiophen-2-ylprop-2-enenitrile
CID 76945308
(E)-3-amino-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 113365232
3-chloro-3-(3-ethylthiophen-2-yl)-2-thiophen-2-ylprop-2-enenitrile
CID 79975866
(Z)-3-amino-3-(2-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 113365255
(E)-3-chloro-3-(2-iodo-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 114029376
(E)-3-chloro-3-(4-chloro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 113397221
(Z)-3-hydroxy-2-thiophen-2-ylprop-2-enenitrile
CID 98114034
3-chloro-2-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 76945241
(E)-3-chloro-3-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 55162860
(E)-2-thiophen-2-ylpent-2-enenitrile
CID 82074726
3-chloro-3-(3-iodophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 76945286

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-thiophen-2-ylbut-2-enenitrile?
The IUPAC name of 3-methyl-2-thiophen-2-ylbut-2-enenitrile (CID 82074725) is 3-methyl-2-thiophen-2-ylbut-2-enenitrile.
What is the SMILES notation for 3-methyl-2-thiophen-2-ylbut-2-enenitrile?
The canonical SMILES for 3-methyl-2-thiophen-2-ylbut-2-enenitrile is CC(C)=C(C#N)c1cccs1.
What is the InChIKey of 3-methyl-2-thiophen-2-ylbut-2-enenitrile?
The InChIKey is JLYFZNPMZXWCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-7(2)8(6-10)9-4-3-5-11-9/h3-5H,1-2H3.
What are the key properties of 3-methyl-2-thiophen-2-ylbut-2-enenitrile?
3-methyl-2-thiophen-2-ylbut-2-enenitrile has a molecular weight of 163.24 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-thiophen-2-ylbut-2-enenitrile is sourced from PubChem (CID 82074725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).