3-[(1E,4Z)-3-methylidenehexa-1,4-dienyl]thiophene

C11H12S — CID 167009445

IUPAC3-[(1E,4Z)-3-methylidenehexa-1,4-dienyl]thiophene
SMILESC=C(/C=C\C)/C=C/c1ccsc1
InChIInChI=1S/C11H12S/c1-3-4-10(2)5-6-11-7-8-12-9-11/h3-9H,2H2,1H3/b4-3-,6-5+
InChIKeyCXOQTCNLIASTBI-DNVGVPOPSA-N
MW176.28 g/mol
LogP3.89
Rot. Bonds3

About 3-[(1E,4Z)-3-methylidenehexa-1,4-dienyl]thiophene

3-[(1E,4Z)-3-methylidenehexa-1,4-dienyl]thiophene (PubChem CID 167009445) has the molecular formula C11H12S and a molecular weight of 176.28 g/mol. Its IUPAC name is 3-[(1E,4Z)-3-methylidenehexa-1,4-dienyl]thiophene.

Molecular Properties

Compound Name3-[(1E,4Z)-3-methylidenehexa-1,4-dienyl]thiophene
PubChem CID167009445
Molecular FormulaC11H12S
Molecular Weight176.28 g/mol
Exact Mass176.07
IUPAC Name3-[(1E,4Z)-3-methylidenehexa-1,4-dienyl]thiophene
SMILESC=C(/C=C\C)/C=C/c1ccsc1
InChIInChI=1S/C11H12S/c1-3-4-10(2)5-6-11-7-8-12-9-11/h3-9H,2H2,1H3/b4-3-,6-5+
InChIKeyCXOQTCNLIASTBI-DNVGVPOPSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,4Z)-3-methylidenehexa-1,4-dienyl]thiophene?
The IUPAC name of 3-[(1E,4Z)-3-methylidenehexa-1,4-dienyl]thiophene (CID 167009445) is 3-[(1E,4Z)-3-methylidenehexa-1,4-dienyl]thiophene.
What is the SMILES notation for 3-[(1E,4Z)-3-methylidenehexa-1,4-dienyl]thiophene?
The canonical SMILES for 3-[(1E,4Z)-3-methylidenehexa-1,4-dienyl]thiophene is C=C(/C=C\C)/C=C/c1ccsc1.
What is the InChIKey of 3-[(1E,4Z)-3-methylidenehexa-1,4-dienyl]thiophene?
The InChIKey is CXOQTCNLIASTBI-DNVGVPOPSA-N. The full InChI is InChI=1S/C11H12S/c1-3-4-10(2)5-6-11-7-8-12-9-11/h3-9H,2H2,1H3/b4-3-,6-5+.
What are the key properties of 3-[(1E,4Z)-3-methylidenehexa-1,4-dienyl]thiophene?
3-[(1E,4Z)-3-methylidenehexa-1,4-dienyl]thiophene has a molecular weight of 176.28 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,4Z)-3-methylidenehexa-1,4-dienyl]thiophene is sourced from PubChem (CID 167009445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).