2-[(Z)-1-ethylsulfanylbut-1-en-3-ynyl]-5-fluorocyclohepta-1,3,5-triene

C13H13FS — CID 130391136

IUPAC2-[(Z)-1-ethylsulfanylbut-1-en-3-ynyl]-5-fluorocyclohepta-1,3,5-triene
SMILESC#C/C=C(\SCC)C1=CCC=C(F)C=C1
InChIInChI=1S/C13H13FS/c1-3-6-13(15-4-2)11-7-5-8-12(14)10-9-11/h1,6-10H,4-5H2,2H3/b13-6-
InChIKeyZDRHFHCCHQSOEZ-MLPAPPSSSA-N
MW220.31 g/mol
LogP4.00
Rot. Bonds3

About 2-[(Z)-1-ethylsulfanylbut-1-en-3-ynyl]-5-fluorocyclohepta-1,3,5-triene

2-[(Z)-1-ethylsulfanylbut-1-en-3-ynyl]-5-fluorocyclohepta-1,3,5-triene (PubChem CID 130391136) has the molecular formula C13H13FS and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-[(Z)-1-ethylsulfanylbut-1-en-3-ynyl]-5-fluorocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-[(Z)-1-ethylsulfanylbut-1-en-3-ynyl]-5-fluorocyclohepta-1,3,5-triene
PubChem CID130391136
Molecular FormulaC13H13FS
Molecular Weight220.31 g/mol
Exact Mass220.07
IUPAC Name2-[(Z)-1-ethylsulfanylbut-1-en-3-ynyl]-5-fluorocyclohepta-1,3,5-triene
SMILESC#C/C=C(\SCC)C1=CCC=C(F)C=C1
InChIInChI=1S/C13H13FS/c1-3-6-13(15-4-2)11-7-5-8-12(14)10-9-11/h1,6-10H,4-5H2,2H3/b13-6-
InChIKeyZDRHFHCCHQSOEZ-MLPAPPSSSA-N
XLogP4.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-ethylsulfanylbut-1-en-3-ynyl]-5-fluorocyclohepta-1,3,5-triene?
The IUPAC name of 2-[(Z)-1-ethylsulfanylbut-1-en-3-ynyl]-5-fluorocyclohepta-1,3,5-triene (CID 130391136) is 2-[(Z)-1-ethylsulfanylbut-1-en-3-ynyl]-5-fluorocyclohepta-1,3,5-triene.
What is the SMILES notation for 2-[(Z)-1-ethylsulfanylbut-1-en-3-ynyl]-5-fluorocyclohepta-1,3,5-triene?
The canonical SMILES for 2-[(Z)-1-ethylsulfanylbut-1-en-3-ynyl]-5-fluorocyclohepta-1,3,5-triene is C#C/C=C(\SCC)C1=CCC=C(F)C=C1.
What is the InChIKey of 2-[(Z)-1-ethylsulfanylbut-1-en-3-ynyl]-5-fluorocyclohepta-1,3,5-triene?
The InChIKey is ZDRHFHCCHQSOEZ-MLPAPPSSSA-N. The full InChI is InChI=1S/C13H13FS/c1-3-6-13(15-4-2)11-7-5-8-12(14)10-9-11/h1,6-10H,4-5H2,2H3/b13-6-.
What are the key properties of 2-[(Z)-1-ethylsulfanylbut-1-en-3-ynyl]-5-fluorocyclohepta-1,3,5-triene?
2-[(Z)-1-ethylsulfanylbut-1-en-3-ynyl]-5-fluorocyclohepta-1,3,5-triene has a molecular weight of 220.31 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-ethylsulfanylbut-1-en-3-ynyl]-5-fluorocyclohepta-1,3,5-triene is sourced from PubChem (CID 130391136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).