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

C9H3NS — CID 118198761

IUPAC3-(5-ethynylthiophen-2-yl)prop-2-ynenitrile
SMILESC#Cc1ccc(C#CC#N)s1
InChIInChI=1S/C9H3NS/c1-2-8-5-6-9(11-8)4-3-7-10/h1,5-6H
InChIKeyIVBFGPNIRXQVEJ-UHFFFAOYSA-N
MW157.20 g/mol
LogP1.60
Rot. Bonds

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

3-(5-ethynylthiophen-2-yl)prop-2-ynenitrile (PubChem CID 118198761) has the molecular formula C9H3NS and a molecular weight of 157.20 g/mol. Its IUPAC name is 3-(5-ethynylthiophen-2-yl)prop-2-ynenitrile.

Molecular Properties

Compound Name3-(5-ethynylthiophen-2-yl)prop-2-ynenitrile
PubChem CID118198761
Molecular FormulaC9H3NS
Molecular Weight157.20 g/mol
Exact Mass157.00
IUPAC Name3-(5-ethynylthiophen-2-yl)prop-2-ynenitrile
SMILESC#Cc1ccc(C#CC#N)s1
InChIInChI=1S/C9H3NS/c1-2-8-5-6-9(11-8)4-3-7-10/h1,5-6H
InChIKeyIVBFGPNIRXQVEJ-UHFFFAOYSA-N
XLogP1.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.20
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethynylthiophen-2-yl)prop-2-ynenitrile?
The IUPAC name of 3-(5-ethynylthiophen-2-yl)prop-2-ynenitrile (CID 118198761) is 3-(5-ethynylthiophen-2-yl)prop-2-ynenitrile.
What is the SMILES notation for 3-(5-ethynylthiophen-2-yl)prop-2-ynenitrile?
The canonical SMILES for 3-(5-ethynylthiophen-2-yl)prop-2-ynenitrile is C#Cc1ccc(C#CC#N)s1.
What is the InChIKey of 3-(5-ethynylthiophen-2-yl)prop-2-ynenitrile?
The InChIKey is IVBFGPNIRXQVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3NS/c1-2-8-5-6-9(11-8)4-3-7-10/h1,5-6H.
What are the key properties of 3-(5-ethynylthiophen-2-yl)prop-2-ynenitrile?
3-(5-ethynylthiophen-2-yl)prop-2-ynenitrile has a molecular weight of 157.20 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethynylthiophen-2-yl)prop-2-ynenitrile is sourced from PubChem (CID 118198761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).