3-[5-(diethoxymethyl)thiophen-3-yl]prop-2-enenitrile

C12H15NO2S — CID 66597857

IUPAC3-[5-(diethoxymethyl)thiophen-3-yl]prop-2-enenitrile
SMILESCCOC(OCC)c1cc(C=CC#N)cs1
InChIInChI=1S/C12H15NO2S/c1-3-14-12(15-4-2)11-8-10(9-16-11)6-5-7-13/h5-6,8-9,12H,3-4H2,1-2H3
InChIKeyCODOXAIKUQPBNU-UHFFFAOYSA-N
MW237.32 g/mol
LogP3.36
Rot. Bonds6

About 3-[5-(diethoxymethyl)thiophen-3-yl]prop-2-enenitrile

3-[5-(diethoxymethyl)thiophen-3-yl]prop-2-enenitrile (PubChem CID 66597857) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-[5-(diethoxymethyl)thiophen-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-(diethoxymethyl)thiophen-3-yl]prop-2-enenitrile
PubChem CID66597857
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name3-[5-(diethoxymethyl)thiophen-3-yl]prop-2-enenitrile
SMILESCCOC(OCC)c1cc(C=CC#N)cs1
InChIInChI=1S/C12H15NO2S/c1-3-14-12(15-4-2)11-8-10(9-16-11)6-5-7-13/h5-6,8-9,12H,3-4H2,1-2H3
InChIKeyCODOXAIKUQPBNU-UHFFFAOYSA-N
XLogP3.36
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(diethoxymethyl)thiophen-3-yl]prop-2-enenitrile?
The IUPAC name of 3-[5-(diethoxymethyl)thiophen-3-yl]prop-2-enenitrile (CID 66597857) is 3-[5-(diethoxymethyl)thiophen-3-yl]prop-2-enenitrile.
What is the SMILES notation for 3-[5-(diethoxymethyl)thiophen-3-yl]prop-2-enenitrile?
The canonical SMILES for 3-[5-(diethoxymethyl)thiophen-3-yl]prop-2-enenitrile is CCOC(OCC)c1cc(C=CC#N)cs1.
What is the InChIKey of 3-[5-(diethoxymethyl)thiophen-3-yl]prop-2-enenitrile?
The InChIKey is CODOXAIKUQPBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-3-14-12(15-4-2)11-8-10(9-16-11)6-5-7-13/h5-6,8-9,12H,3-4H2,1-2H3.
What are the key properties of 3-[5-(diethoxymethyl)thiophen-3-yl]prop-2-enenitrile?
3-[5-(diethoxymethyl)thiophen-3-yl]prop-2-enenitrile has a molecular weight of 237.32 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(diethoxymethyl)thiophen-3-yl]prop-2-enenitrile is sourced from PubChem (CID 66597857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).