1-(2-fluorophenyl)-2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanone

C14H13FOS — CID 143781864

IUPAC1-(2-fluorophenyl)-2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanone
SMILESC=C/C=C(\C=C)SCC(=O)c1ccccc1F
InChIInChI=1S/C14H13FOS/c1-3-7-11(4-2)17-10-14(16)12-8-5-6-9-13(12)15/h3-9H,1-2,10H2/b11-7+
InChIKeyWQKVGWLYKGWHAJ-YRNVUSSQSA-N
MW248.32 g/mol
LogP4.00
Rot. Bonds6

About 1-(2-fluorophenyl)-2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanone

1-(2-fluorophenyl)-2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanone (PubChem CID 143781864) has the molecular formula C14H13FOS and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanone
PubChem CID143781864
Molecular FormulaC14H13FOS
Molecular Weight248.32 g/mol
Exact Mass248.07
IUPAC Name1-(2-fluorophenyl)-2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanone
SMILESC=C/C=C(\C=C)SCC(=O)c1ccccc1F
InChIInChI=1S/C14H13FOS/c1-3-7-11(4-2)17-10-14(16)12-8-5-6-9-13(12)15/h3-9H,1-2,10H2/b11-7+
InChIKeyWQKVGWLYKGWHAJ-YRNVUSSQSA-N
XLogP4.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 54.00
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 1-(2-fluorophenyl)-2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanone?
The IUPAC name of 1-(2-fluorophenyl)-2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanone (CID 143781864) is 1-(2-fluorophenyl)-2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanone.
What is the SMILES notation for 1-(2-fluorophenyl)-2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanone?
The canonical SMILES for 1-(2-fluorophenyl)-2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanone is C=C/C=C(\C=C)SCC(=O)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanone?
The InChIKey is WQKVGWLYKGWHAJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H13FOS/c1-3-7-11(4-2)17-10-14(16)12-8-5-6-9-13(12)15/h3-9H,1-2,10H2/b11-7+.
What are the key properties of 1-(2-fluorophenyl)-2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanone?
1-(2-fluorophenyl)-2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanone has a molecular weight of 248.32 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanone is sourced from PubChem (CID 143781864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).