3-(3-methoxythiophen-2-yl)prop-2-ynenitrile

C8H5NOS — CID 116791110

IUPAC3-(3-methoxythiophen-2-yl)prop-2-ynenitrile
SMILESCOc1ccsc1C#CC#N
InChIInChI=1S/C8H5NOS/c1-10-7-4-6-11-8(7)3-2-5-9/h4,6H,1H3
InChIKeyVEVRMIYYGNNUJU-UHFFFAOYSA-N
MW163.20 g/mol
LogP1.63
Rot. Bonds1

About 3-(3-methoxythiophen-2-yl)prop-2-ynenitrile

3-(3-methoxythiophen-2-yl)prop-2-ynenitrile (PubChem CID 116791110) has the molecular formula C8H5NOS and a molecular weight of 163.20 g/mol. Its IUPAC name is 3-(3-methoxythiophen-2-yl)prop-2-ynenitrile.

Molecular Properties

Compound Name3-(3-methoxythiophen-2-yl)prop-2-ynenitrile
PubChem CID116791110
Molecular FormulaC8H5NOS
Molecular Weight163.20 g/mol
Exact Mass163.01
IUPAC Name3-(3-methoxythiophen-2-yl)prop-2-ynenitrile
SMILESCOc1ccsc1C#CC#N
InChIInChI=1S/C8H5NOS/c1-10-7-4-6-11-8(7)3-2-5-9/h4,6H,1H3
InChIKeyVEVRMIYYGNNUJU-UHFFFAOYSA-N
XLogP1.63
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxythiophen-2-yl)prop-2-ynoic acid
CID 81128710
3-methoxy-2-(3-methoxythiophen-2-yl)thiophene
CID 10609306
3-(2,3,4-trimethoxyphenyl)prop-2-ynenitrile
CID 116791053
6-methoxy-4-sulfanyl-1-benzothiophene-7-carbonitrile
CID 130866239
4-methoxy-1-benzothiophene-7-carbonitrile
CID 68709277
(2Z)-2-[chloro-(3-methoxythiophen-2-yl)methylidene]butanenitrile
CID 81122963
[1-(3-methoxythiophen-2-yl)-5-methylhexyl]hydrazine
CID 105331419
3-methoxy-2-phenylthiophene
CID 19905010
3-methoxy-2-thiophen-2-ylthiophene
CID 18353954
1-cyclopropyl-1-(3-methoxythiophen-2-yl)-N-methylmethanamine
CID 104994165
N-[(3-methoxythiophen-2-yl)methyl]-5-methylhexan-2-amine
CID 115710390
4,7-dimethoxy-1-benzothiophene
CID 11095506

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxythiophen-2-yl)prop-2-ynenitrile?
The IUPAC name of 3-(3-methoxythiophen-2-yl)prop-2-ynenitrile (CID 116791110) is 3-(3-methoxythiophen-2-yl)prop-2-ynenitrile.
What is the SMILES notation for 3-(3-methoxythiophen-2-yl)prop-2-ynenitrile?
The canonical SMILES for 3-(3-methoxythiophen-2-yl)prop-2-ynenitrile is COc1ccsc1C#CC#N.
What is the InChIKey of 3-(3-methoxythiophen-2-yl)prop-2-ynenitrile?
The InChIKey is VEVRMIYYGNNUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NOS/c1-10-7-4-6-11-8(7)3-2-5-9/h4,6H,1H3.
What are the key properties of 3-(3-methoxythiophen-2-yl)prop-2-ynenitrile?
3-(3-methoxythiophen-2-yl)prop-2-ynenitrile has a molecular weight of 163.20 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxythiophen-2-yl)prop-2-ynenitrile is sourced from PubChem (CID 116791110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).