4-[(3Z)-5-fluoro-3-methylhexa-1,3,5-trien-2-yl]-2-(methoxymethyl)thiophene

C13H15FOS — CID 176708619

IUPAC4-[(3Z)-5-fluoro-3-methylhexa-1,3,5-trien-2-yl]-2-(methoxymethyl)thiophene
SMILESC=C(F)/C=C(/C)C(=C)c1csc(COC)c1
InChIInChI=1S/C13H15FOS/c1-9(5-10(2)14)11(3)12-6-13(7-15-4)16-8-12/h5-6,8H,2-3,7H2,1,4H3/b9-5-
InChIKeyCKXRXAUQNQJYOG-UITAMQMPSA-N
MW238.33 g/mol
LogP4.34
Rot. Bonds5

About 4-[(3Z)-5-fluoro-3-methylhexa-1,3,5-trien-2-yl]-2-(methoxymethyl)thiophene

4-[(3Z)-5-fluoro-3-methylhexa-1,3,5-trien-2-yl]-2-(methoxymethyl)thiophene (PubChem CID 176708619) has the molecular formula C13H15FOS and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-[(3Z)-5-fluoro-3-methylhexa-1,3,5-trien-2-yl]-2-(methoxymethyl)thiophene.

Molecular Properties

Compound Name4-[(3Z)-5-fluoro-3-methylhexa-1,3,5-trien-2-yl]-2-(methoxymethyl)thiophene
PubChem CID176708619
Molecular FormulaC13H15FOS
Molecular Weight238.33 g/mol
Exact Mass238.08
IUPAC Name4-[(3Z)-5-fluoro-3-methylhexa-1,3,5-trien-2-yl]-2-(methoxymethyl)thiophene
SMILESC=C(F)/C=C(/C)C(=C)c1csc(COC)c1
InChIInChI=1S/C13H15FOS/c1-9(5-10(2)14)11(3)12-6-13(7-15-4)16-8-12/h5-6,8H,2-3,7H2,1,4H3/b9-5-
InChIKeyCKXRXAUQNQJYOG-UITAMQMPSA-N
XLogP4.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-5-fluoro-3-methylhexa-1,3,5-trien-2-yl]-2-(methoxymethyl)thiophene?
The IUPAC name of 4-[(3Z)-5-fluoro-3-methylhexa-1,3,5-trien-2-yl]-2-(methoxymethyl)thiophene (CID 176708619) is 4-[(3Z)-5-fluoro-3-methylhexa-1,3,5-trien-2-yl]-2-(methoxymethyl)thiophene.
What is the SMILES notation for 4-[(3Z)-5-fluoro-3-methylhexa-1,3,5-trien-2-yl]-2-(methoxymethyl)thiophene?
The canonical SMILES for 4-[(3Z)-5-fluoro-3-methylhexa-1,3,5-trien-2-yl]-2-(methoxymethyl)thiophene is C=C(F)/C=C(/C)C(=C)c1csc(COC)c1.
What is the InChIKey of 4-[(3Z)-5-fluoro-3-methylhexa-1,3,5-trien-2-yl]-2-(methoxymethyl)thiophene?
The InChIKey is CKXRXAUQNQJYOG-UITAMQMPSA-N. The full InChI is InChI=1S/C13H15FOS/c1-9(5-10(2)14)11(3)12-6-13(7-15-4)16-8-12/h5-6,8H,2-3,7H2,1,4H3/b9-5-.
What are the key properties of 4-[(3Z)-5-fluoro-3-methylhexa-1,3,5-trien-2-yl]-2-(methoxymethyl)thiophene?
4-[(3Z)-5-fluoro-3-methylhexa-1,3,5-trien-2-yl]-2-(methoxymethyl)thiophene has a molecular weight of 238.33 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-5-fluoro-3-methylhexa-1,3,5-trien-2-yl]-2-(methoxymethyl)thiophene is sourced from PubChem (CID 176708619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).