(2E)-3-methyl-2-(thiophen-2-ylmethylidene)but-3-enal

C10H10OS — CID 10749828

IUPAC(2E)-3-methyl-2-(thiophen-2-ylmethylidene)but-3-enal
SMILESC=C(C)/C(C=O)=C\c1cccs1
InChIInChI=1S/C10H10OS/c1-8(2)9(7-11)6-10-4-3-5-12-10/h3-7H,1H2,2H3/b9-6-
InChIKeyNPVFWHMJNWUUDI-TWGQIWQCSA-N
MW178.26 g/mol
LogP2.91
Rot. Bonds3

About (2E)-3-methyl-2-(thiophen-2-ylmethylidene)but-3-enal

(2E)-3-methyl-2-(thiophen-2-ylmethylidene)but-3-enal (PubChem CID 10749828) has the molecular formula C10H10OS and a molecular weight of 178.26 g/mol. Its IUPAC name is (2E)-3-methyl-2-(thiophen-2-ylmethylidene)but-3-enal.

Molecular Properties

Compound Name(2E)-3-methyl-2-(thiophen-2-ylmethylidene)but-3-enal
PubChem CID10749828
Molecular FormulaC10H10OS
Molecular Weight178.26 g/mol
Exact Mass178.05
IUPAC Name(2E)-3-methyl-2-(thiophen-2-ylmethylidene)but-3-enal
SMILESC=C(C)/C(C=O)=C\c1cccs1
InChIInChI=1S/C10H10OS/c1-8(2)9(7-11)6-10-4-3-5-12-10/h3-7H,1H2,2H3/b9-6-
InChIKeyNPVFWHMJNWUUDI-TWGQIWQCSA-N
XLogP2.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(thiophen-2-ylmethylidene)butanal
CID 79001686
(E)-2-phenyl-3-thiophen-2-ylprop-2-enal
CID 10584747
(E)-N,N,2-trimethyl-3-thiophen-2-ylprop-2-enamide
CID 14383806
(E)-2-chloro-3-thiophen-2-ylprop-2-enoic acid
CID 88503797
N-ethyl-2-methyl-3-thiophen-2-ylprop-2-en-1-amine
CID 79341006
methyl 2-methyl-3-thiophen-2-ylprop-2-enoate
CID 57285992
2-(thiophen-2-ylmethylidene)propanedioic acid
CID 4714957
2-[(Z)-2-chloro-2-[(S)-methylsulfinyl]ethenyl]thiophene
CID 124725146
thiophene-2-carbaldehyde;hydrobromide
CID 20535828
methyl (2Z)-3-oxo-2-(thiophen-2-ylmethylidene)butanoate
CID 67842842
CID 18504239
CID 18504239
2-(thiophen-2-ylmethylidene)propanediamide
CID 5079332

Frequently Asked Questions

What is the IUPAC name of (2E)-3-methyl-2-(thiophen-2-ylmethylidene)but-3-enal?
The IUPAC name of (2E)-3-methyl-2-(thiophen-2-ylmethylidene)but-3-enal (CID 10749828) is (2E)-3-methyl-2-(thiophen-2-ylmethylidene)but-3-enal.
What is the SMILES notation for (2E)-3-methyl-2-(thiophen-2-ylmethylidene)but-3-enal?
The canonical SMILES for (2E)-3-methyl-2-(thiophen-2-ylmethylidene)but-3-enal is C=C(C)/C(C=O)=C\c1cccs1.
What is the InChIKey of (2E)-3-methyl-2-(thiophen-2-ylmethylidene)but-3-enal?
The InChIKey is NPVFWHMJNWUUDI-TWGQIWQCSA-N. The full InChI is InChI=1S/C10H10OS/c1-8(2)9(7-11)6-10-4-3-5-12-10/h3-7H,1H2,2H3/b9-6-.
What are the key properties of (2E)-3-methyl-2-(thiophen-2-ylmethylidene)but-3-enal?
(2E)-3-methyl-2-(thiophen-2-ylmethylidene)but-3-enal has a molecular weight of 178.26 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-methyl-2-(thiophen-2-ylmethylidene)but-3-enal is sourced from PubChem (CID 10749828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).