(E)-3-(5-methoxythiophen-2-yl)prop-2-enenitrile

C8H7NOS — CID 135007168

IUPAC(E)-3-(5-methoxythiophen-2-yl)prop-2-enenitrile
SMILESCOc1ccc(/C=C/C#N)s1
InChIInChI=1S/C8H7NOS/c1-10-8-5-4-7(11-8)3-2-6-9/h2-5H,1H3/b3-2+
InChIKeyGAEYPJKALBRQCG-NSCUHMNNSA-N
MW165.22 g/mol
LogP2.29
Rot. Bonds2

About (E)-3-(5-methoxythiophen-2-yl)prop-2-enenitrile

(E)-3-(5-methoxythiophen-2-yl)prop-2-enenitrile (PubChem CID 135007168) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is (E)-3-(5-methoxythiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(5-methoxythiophen-2-yl)prop-2-enenitrile
PubChem CID135007168
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name(E)-3-(5-methoxythiophen-2-yl)prop-2-enenitrile
SMILESCOc1ccc(/C=C/C#N)s1
InChIInChI=1S/C8H7NOS/c1-10-8-5-4-7(11-8)3-2-6-9/h2-5H,1H3/b3-2+
InChIKeyGAEYPJKALBRQCG-NSCUHMNNSA-N
XLogP2.29
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methoxythiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(5-methoxythiophen-2-yl)prop-2-enenitrile (CID 135007168) is (E)-3-(5-methoxythiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(5-methoxythiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(5-methoxythiophen-2-yl)prop-2-enenitrile is COc1ccc(/C=C/C#N)s1.
What is the InChIKey of (E)-3-(5-methoxythiophen-2-yl)prop-2-enenitrile?
The InChIKey is GAEYPJKALBRQCG-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H7NOS/c1-10-8-5-4-7(11-8)3-2-6-9/h2-5H,1H3/b3-2+.
What are the key properties of (E)-3-(5-methoxythiophen-2-yl)prop-2-enenitrile?
(E)-3-(5-methoxythiophen-2-yl)prop-2-enenitrile has a molecular weight of 165.22 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methoxythiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135007168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).