3-(5-methylthiophen-3-yl)prop-2-ynenitrile

C8H5NS — CID 130965907

IUPAC3-(5-methylthiophen-3-yl)prop-2-ynenitrile
SMILESCc1cc(C#CC#N)cs1
InChIInChI=1S/C8H5NS/c1-7-5-8(6-10-7)3-2-4-9/h5-6H,1H3
InChIKeyAFFGZIXZNSVXCJ-UHFFFAOYSA-N
MW147.20 g/mol
LogP1.93
Rot. Bonds

About 3-(5-methylthiophen-3-yl)prop-2-ynenitrile

3-(5-methylthiophen-3-yl)prop-2-ynenitrile (PubChem CID 130965907) has the molecular formula C8H5NS and a molecular weight of 147.20 g/mol. Its IUPAC name is 3-(5-methylthiophen-3-yl)prop-2-ynenitrile.

Molecular Properties

Compound Name3-(5-methylthiophen-3-yl)prop-2-ynenitrile
PubChem CID130965907
Molecular FormulaC8H5NS
Molecular Weight147.20 g/mol
Exact Mass147.01
IUPAC Name3-(5-methylthiophen-3-yl)prop-2-ynenitrile
SMILESCc1cc(C#CC#N)cs1
InChIInChI=1S/C8H5NS/c1-7-5-8(6-10-7)3-2-4-9/h5-6H,1H3
InChIKeyAFFGZIXZNSVXCJ-UHFFFAOYSA-N
XLogP1.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-3-methylphenyl)prop-2-ynenitrile
CID 116791128
3-(5-methylthiophen-3-yl)prop-2-enenitrile
CID 169482992
2,4-dimethylthiophene;vanadium
CID 143324996
3-(3-tert-butylphenyl)prop-2-ynenitrile
CID 164646726
2-[(5-methylthiophen-3-yl)methylamino]acetonitrile
CID 127006290
5-methylthiophen-3-amine
CID 6422232
CID 88861030
CID 88861030
(5-methylthiophen-3-yl)-λ2-stannane
CID 174573337
(1R)-1-(5-methylthiophen-3-yl)ethanol
CID 131209035
2-(bromomethyl)-3-(5-methylthiophen-3-yl)propanenitrile
CID 130558571
3-(4-acetylphenyl)prop-2-ynenitrile;ethane
CID 162756022
3-(2-fluoro-5-methylphenyl)prop-2-ynenitrile
CID 116791005

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylthiophen-3-yl)prop-2-ynenitrile?
The IUPAC name of 3-(5-methylthiophen-3-yl)prop-2-ynenitrile (CID 130965907) is 3-(5-methylthiophen-3-yl)prop-2-ynenitrile.
What is the SMILES notation for 3-(5-methylthiophen-3-yl)prop-2-ynenitrile?
The canonical SMILES for 3-(5-methylthiophen-3-yl)prop-2-ynenitrile is Cc1cc(C#CC#N)cs1.
What is the InChIKey of 3-(5-methylthiophen-3-yl)prop-2-ynenitrile?
The InChIKey is AFFGZIXZNSVXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NS/c1-7-5-8(6-10-7)3-2-4-9/h5-6H,1H3.
What are the key properties of 3-(5-methylthiophen-3-yl)prop-2-ynenitrile?
3-(5-methylthiophen-3-yl)prop-2-ynenitrile has a molecular weight of 147.20 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylthiophen-3-yl)prop-2-ynenitrile is sourced from PubChem (CID 130965907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).