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

C8H7NS — CID 169482992

IUPAC3-(5-methylthiophen-3-yl)prop-2-enenitrile
SMILESCc1cc(C=CC#N)cs1
InChIInChI=1S/C8H7NS/c1-7-5-8(6-10-7)3-2-4-9/h2-3,5-6H,1H3
InChIKeyGBFBFABXFXXZQD-UHFFFAOYSA-N
MW149.22 g/mol
LogP2.59
Rot. Bonds1

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

3-(5-methylthiophen-3-yl)prop-2-enenitrile (PubChem CID 169482992) has the molecular formula C8H7NS and a molecular weight of 149.22 g/mol. Its IUPAC name is 3-(5-methylthiophen-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(5-methylthiophen-3-yl)prop-2-enenitrile
PubChem CID169482992
Molecular FormulaC8H7NS
Molecular Weight149.22 g/mol
Exact Mass149.03
IUPAC Name3-(5-methylthiophen-3-yl)prop-2-enenitrile
SMILESCc1cc(C=CC#N)cs1
InChIInChI=1S/C8H7NS/c1-7-5-8(6-10-7)3-2-4-9/h2-3,5-6H,1H3
InChIKeyGBFBFABXFXXZQD-UHFFFAOYSA-N
XLogP2.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylthiophen-3-yl)prop-2-enenitrile?
The IUPAC name of 3-(5-methylthiophen-3-yl)prop-2-enenitrile (CID 169482992) is 3-(5-methylthiophen-3-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(5-methylthiophen-3-yl)prop-2-enenitrile?
The canonical SMILES for 3-(5-methylthiophen-3-yl)prop-2-enenitrile is Cc1cc(C=CC#N)cs1.
What is the InChIKey of 3-(5-methylthiophen-3-yl)prop-2-enenitrile?
The InChIKey is GBFBFABXFXXZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS/c1-7-5-8(6-10-7)3-2-4-9/h2-3,5-6H,1H3.
What are the key properties of 3-(5-methylthiophen-3-yl)prop-2-enenitrile?
3-(5-methylthiophen-3-yl)prop-2-enenitrile has a molecular weight of 149.22 g/mol, XLogP of 2.59, 1 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-enenitrile is sourced from PubChem (CID 169482992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).