4-methylidene-3-(thiophen-2-ylmethyl)oxolane-3-carbonitrile

C11H11NOS — CID 16756119

IUPAC4-methylidene-3-(thiophen-2-ylmethyl)oxolane-3-carbonitrile
SMILESC=C1COCC1(C#N)Cc1cccs1
InChIInChI=1S/C11H11NOS/c1-9-6-13-8-11(9,7-12)5-10-3-2-4-14-10/h2-4H,1,5-6,8H2
InChIKeyCUGAUHHAOMSLLO-UHFFFAOYSA-N
MW205.28 g/mol
LogP2.39
Rot. Bonds2

About 4-methylidene-3-(thiophen-2-ylmethyl)oxolane-3-carbonitrile

4-methylidene-3-(thiophen-2-ylmethyl)oxolane-3-carbonitrile (PubChem CID 16756119) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is 4-methylidene-3-(thiophen-2-ylmethyl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name4-methylidene-3-(thiophen-2-ylmethyl)oxolane-3-carbonitrile
PubChem CID16756119
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Name4-methylidene-3-(thiophen-2-ylmethyl)oxolane-3-carbonitrile
SMILESC=C1COCC1(C#N)Cc1cccs1
InChIInChI=1S/C11H11NOS/c1-9-6-13-8-11(9,7-12)5-10-3-2-4-14-10/h2-4H,1,5-6,8H2
InChIKeyCUGAUHHAOMSLLO-UHFFFAOYSA-N
XLogP2.39
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-3-(thiophen-2-ylmethyl)oxolane-3-carbonitrile?
The IUPAC name of 4-methylidene-3-(thiophen-2-ylmethyl)oxolane-3-carbonitrile (CID 16756119) is 4-methylidene-3-(thiophen-2-ylmethyl)oxolane-3-carbonitrile.
What is the SMILES notation for 4-methylidene-3-(thiophen-2-ylmethyl)oxolane-3-carbonitrile?
The canonical SMILES for 4-methylidene-3-(thiophen-2-ylmethyl)oxolane-3-carbonitrile is C=C1COCC1(C#N)Cc1cccs1.
What is the InChIKey of 4-methylidene-3-(thiophen-2-ylmethyl)oxolane-3-carbonitrile?
The InChIKey is CUGAUHHAOMSLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS/c1-9-6-13-8-11(9,7-12)5-10-3-2-4-14-10/h2-4H,1,5-6,8H2.
What are the key properties of 4-methylidene-3-(thiophen-2-ylmethyl)oxolane-3-carbonitrile?
4-methylidene-3-(thiophen-2-ylmethyl)oxolane-3-carbonitrile has a molecular weight of 205.28 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-3-(thiophen-2-ylmethyl)oxolane-3-carbonitrile is sourced from PubChem (CID 16756119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).