(2E)-4-methyl-2-(thiophen-2-ylmethylidene)pent-3-enenitrile

C11H11NS — CID 11275506

IUPAC(2E)-4-methyl-2-(thiophen-2-ylmethylidene)pent-3-enenitrile
SMILESCC(C)=C/C(C#N)=C\c1cccs1
InChIInChI=1S/C11H11NS/c1-9(2)6-10(8-12)7-11-4-3-5-13-11/h3-7H,1-2H3/b10-7+
InChIKeyQPAVXVVBLHMDJM-JXMROGBWSA-N
MW189.28 g/mol
LogP3.62
Rot. Bonds2

About (2E)-4-methyl-2-(thiophen-2-ylmethylidene)pent-3-enenitrile

(2E)-4-methyl-2-(thiophen-2-ylmethylidene)pent-3-enenitrile (PubChem CID 11275506) has the molecular formula C11H11NS and a molecular weight of 189.28 g/mol. Its IUPAC name is (2E)-4-methyl-2-(thiophen-2-ylmethylidene)pent-3-enenitrile.

Molecular Properties

Compound Name(2E)-4-methyl-2-(thiophen-2-ylmethylidene)pent-3-enenitrile
PubChem CID11275506
Molecular FormulaC11H11NS
Molecular Weight189.28 g/mol
Exact Mass189.06
IUPAC Name(2E)-4-methyl-2-(thiophen-2-ylmethylidene)pent-3-enenitrile
SMILESCC(C)=C/C(C#N)=C\c1cccs1
InChIInChI=1S/C11H11NS/c1-9(2)6-10(8-12)7-11-4-3-5-13-11/h3-7H,1-2H3/b10-7+
InChIKeyQPAVXVVBLHMDJM-JXMROGBWSA-N
XLogP3.62
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-methyl-2-(thiophen-2-ylmethylidene)pent-3-enenitrile?
The IUPAC name of (2E)-4-methyl-2-(thiophen-2-ylmethylidene)pent-3-enenitrile (CID 11275506) is (2E)-4-methyl-2-(thiophen-2-ylmethylidene)pent-3-enenitrile.
What is the SMILES notation for (2E)-4-methyl-2-(thiophen-2-ylmethylidene)pent-3-enenitrile?
The canonical SMILES for (2E)-4-methyl-2-(thiophen-2-ylmethylidene)pent-3-enenitrile is CC(C)=C/C(C#N)=C\c1cccs1.
What is the InChIKey of (2E)-4-methyl-2-(thiophen-2-ylmethylidene)pent-3-enenitrile?
The InChIKey is QPAVXVVBLHMDJM-JXMROGBWSA-N. The full InChI is InChI=1S/C11H11NS/c1-9(2)6-10(8-12)7-11-4-3-5-13-11/h3-7H,1-2H3/b10-7+.
What are the key properties of (2E)-4-methyl-2-(thiophen-2-ylmethylidene)pent-3-enenitrile?
(2E)-4-methyl-2-(thiophen-2-ylmethylidene)pent-3-enenitrile has a molecular weight of 189.28 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-methyl-2-(thiophen-2-ylmethylidene)pent-3-enenitrile is sourced from PubChem (CID 11275506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).