5-[(E)-2-fluoroprop-1-enyl]-2-methyl-3-[2-(2-propoxyethoxy)ethoxymethyl]thiophene

C16H25FO3S — CID 163537656

IUPAC5-[(E)-2-fluoroprop-1-enyl]-2-methyl-3-[2-(2-propoxyethoxy)ethoxymethyl]thiophene
SMILESCCCOCCOCCOCc1cc(/C=C(\C)F)sc1C
InChIInChI=1S/C16H25FO3S/c1-4-5-18-6-7-19-8-9-20-12-15-11-16(10-13(2)17)21-14(15)3/h10-11H,4-9,12H2,1-3H3/b13-10+
InChIKeyDYJMAQLOIKFFNN-JLHYYAGUSA-N
MW316.44 g/mol
LogP4.35
Rot. Bonds11

About 5-[(E)-2-fluoroprop-1-enyl]-2-methyl-3-[2-(2-propoxyethoxy)ethoxymethyl]thiophene

5-[(E)-2-fluoroprop-1-enyl]-2-methyl-3-[2-(2-propoxyethoxy)ethoxymethyl]thiophene (PubChem CID 163537656) has the molecular formula C16H25FO3S and a molecular weight of 316.44 g/mol. Its IUPAC name is 5-[(E)-2-fluoroprop-1-enyl]-2-methyl-3-[2-(2-propoxyethoxy)ethoxymethyl]thiophene.

Molecular Properties

Compound Name5-[(E)-2-fluoroprop-1-enyl]-2-methyl-3-[2-(2-propoxyethoxy)ethoxymethyl]thiophene
PubChem CID163537656
Molecular FormulaC16H25FO3S
Molecular Weight316.44 g/mol
Exact Mass316.15
IUPAC Name5-[(E)-2-fluoroprop-1-enyl]-2-methyl-3-[2-(2-propoxyethoxy)ethoxymethyl]thiophene
SMILESCCCOCCOCCOCc1cc(/C=C(\C)F)sc1C
InChIInChI=1S/C16H25FO3S/c1-4-5-18-6-7-19-8-9-20-12-15-11-16(10-13(2)17)21-14(15)3/h10-11H,4-9,12H2,1-3H3/b13-10+
InChIKeyDYJMAQLOIKFFNN-JLHYYAGUSA-N
XLogP4.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-fluoroprop-1-enyl]-2-methyl-3-[2-(2-propoxyethoxy)ethoxymethyl]thiophene?
The IUPAC name of 5-[(E)-2-fluoroprop-1-enyl]-2-methyl-3-[2-(2-propoxyethoxy)ethoxymethyl]thiophene (CID 163537656) is 5-[(E)-2-fluoroprop-1-enyl]-2-methyl-3-[2-(2-propoxyethoxy)ethoxymethyl]thiophene.
What is the SMILES notation for 5-[(E)-2-fluoroprop-1-enyl]-2-methyl-3-[2-(2-propoxyethoxy)ethoxymethyl]thiophene?
The canonical SMILES for 5-[(E)-2-fluoroprop-1-enyl]-2-methyl-3-[2-(2-propoxyethoxy)ethoxymethyl]thiophene is CCCOCCOCCOCc1cc(/C=C(\C)F)sc1C.
What is the InChIKey of 5-[(E)-2-fluoroprop-1-enyl]-2-methyl-3-[2-(2-propoxyethoxy)ethoxymethyl]thiophene?
The InChIKey is DYJMAQLOIKFFNN-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H25FO3S/c1-4-5-18-6-7-19-8-9-20-12-15-11-16(10-13(2)17)21-14(15)3/h10-11H,4-9,12H2,1-3H3/b13-10+.
What are the key properties of 5-[(E)-2-fluoroprop-1-enyl]-2-methyl-3-[2-(2-propoxyethoxy)ethoxymethyl]thiophene?
5-[(E)-2-fluoroprop-1-enyl]-2-methyl-3-[2-(2-propoxyethoxy)ethoxymethyl]thiophene has a molecular weight of 316.44 g/mol, XLogP of 4.35, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-fluoroprop-1-enyl]-2-methyl-3-[2-(2-propoxyethoxy)ethoxymethyl]thiophene is sourced from PubChem (CID 163537656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).