2-fluoro-5-[(E)-1-penta-1,4-dien-2-ylsulfanylbut-1-en-2-yl]cyclohepta-1,3,5-triene

C16H19FS — CID 142371629

IUPAC2-fluoro-5-[(E)-1-penta-1,4-dien-2-ylsulfanylbut-1-en-2-yl]cyclohepta-1,3,5-triene
SMILESC=CCC(=C)S/C=C(\CC)C1=CCC=C(F)C=C1
InChIInChI=1S/C16H19FS/c1-4-7-13(3)18-12-14(5-2)15-8-6-9-16(17)11-10-15/h4,8-12H,1,3,5-7H2,2H3/b14-12+
InChIKeyLYMPZOJUFSWGQM-WYMLVPIESA-N
MW262.39 g/mol
LogP5.84
Rot. Bonds6

About 2-fluoro-5-[(E)-1-penta-1,4-dien-2-ylsulfanylbut-1-en-2-yl]cyclohepta-1,3,5-triene

2-fluoro-5-[(E)-1-penta-1,4-dien-2-ylsulfanylbut-1-en-2-yl]cyclohepta-1,3,5-triene (PubChem CID 142371629) has the molecular formula C16H19FS and a molecular weight of 262.39 g/mol. Its IUPAC name is 2-fluoro-5-[(E)-1-penta-1,4-dien-2-ylsulfanylbut-1-en-2-yl]cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-fluoro-5-[(E)-1-penta-1,4-dien-2-ylsulfanylbut-1-en-2-yl]cyclohepta-1,3,5-triene
PubChem CID142371629
Molecular FormulaC16H19FS
Molecular Weight262.39 g/mol
Exact Mass262.12
IUPAC Name2-fluoro-5-[(E)-1-penta-1,4-dien-2-ylsulfanylbut-1-en-2-yl]cyclohepta-1,3,5-triene
SMILESC=CCC(=C)S/C=C(\CC)C1=CCC=C(F)C=C1
InChIInChI=1S/C16H19FS/c1-4-7-13(3)18-12-14(5-2)15-8-6-9-16(17)11-10-15/h4,8-12H,1,3,5-7H2,2H3/b14-12+
InChIKeyLYMPZOJUFSWGQM-WYMLVPIESA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.39
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(E)-1-penta-1,4-dien-2-ylsulfanylbut-1-en-2-yl]cyclohepta-1,3,5-triene?
The IUPAC name of 2-fluoro-5-[(E)-1-penta-1,4-dien-2-ylsulfanylbut-1-en-2-yl]cyclohepta-1,3,5-triene (CID 142371629) is 2-fluoro-5-[(E)-1-penta-1,4-dien-2-ylsulfanylbut-1-en-2-yl]cyclohepta-1,3,5-triene.
What is the SMILES notation for 2-fluoro-5-[(E)-1-penta-1,4-dien-2-ylsulfanylbut-1-en-2-yl]cyclohepta-1,3,5-triene?
The canonical SMILES for 2-fluoro-5-[(E)-1-penta-1,4-dien-2-ylsulfanylbut-1-en-2-yl]cyclohepta-1,3,5-triene is C=CCC(=C)S/C=C(\CC)C1=CCC=C(F)C=C1.
What is the InChIKey of 2-fluoro-5-[(E)-1-penta-1,4-dien-2-ylsulfanylbut-1-en-2-yl]cyclohepta-1,3,5-triene?
The InChIKey is LYMPZOJUFSWGQM-WYMLVPIESA-N. The full InChI is InChI=1S/C16H19FS/c1-4-7-13(3)18-12-14(5-2)15-8-6-9-16(17)11-10-15/h4,8-12H,1,3,5-7H2,2H3/b14-12+.
What are the key properties of 2-fluoro-5-[(E)-1-penta-1,4-dien-2-ylsulfanylbut-1-en-2-yl]cyclohepta-1,3,5-triene?
2-fluoro-5-[(E)-1-penta-1,4-dien-2-ylsulfanylbut-1-en-2-yl]cyclohepta-1,3,5-triene has a molecular weight of 262.39 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(E)-1-penta-1,4-dien-2-ylsulfanylbut-1-en-2-yl]cyclohepta-1,3,5-triene is sourced from PubChem (CID 142371629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).