1-ethynyl-2-fluoro-8-methylsulfanylnaphthalene

C13H9FS — CID 167468846

IUPAC1-ethynyl-2-fluoro-8-methylsulfanylnaphthalene
SMILESC#Cc1c(F)ccc2cccc(SC)c12
InChIInChI=1S/C13H9FS/c1-3-10-11(14)8-7-9-5-4-6-12(15-2)13(9)10/h1,4-8H,2H3
InChIKeyQONFBEPUAZHSAL-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.68
Rot. Bonds1

About 1-ethynyl-2-fluoro-8-methylsulfanylnaphthalene

1-ethynyl-2-fluoro-8-methylsulfanylnaphthalene (PubChem CID 167468846) has the molecular formula C13H9FS and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-ethynyl-2-fluoro-8-methylsulfanylnaphthalene.

Molecular Properties

Compound Name1-ethynyl-2-fluoro-8-methylsulfanylnaphthalene
PubChem CID167468846
Molecular FormulaC13H9FS
Molecular Weight216.28 g/mol
Exact Mass216.04
IUPAC Name1-ethynyl-2-fluoro-8-methylsulfanylnaphthalene
SMILESC#Cc1c(F)ccc2cccc(SC)c12
InChIInChI=1S/C13H9FS/c1-3-10-11(14)8-7-9-5-4-6-12(15-2)13(9)10/h1,4-8H,2H3
InChIKeyQONFBEPUAZHSAL-UHFFFAOYSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.68
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 1-ethynyl-2-fluoro-8-methylsulfanylnaphthalene?
The IUPAC name of 1-ethynyl-2-fluoro-8-methylsulfanylnaphthalene (CID 167468846) is 1-ethynyl-2-fluoro-8-methylsulfanylnaphthalene.
What is the SMILES notation for 1-ethynyl-2-fluoro-8-methylsulfanylnaphthalene?
The canonical SMILES for 1-ethynyl-2-fluoro-8-methylsulfanylnaphthalene is C#Cc1c(F)ccc2cccc(SC)c12.
What is the InChIKey of 1-ethynyl-2-fluoro-8-methylsulfanylnaphthalene?
The InChIKey is QONFBEPUAZHSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FS/c1-3-10-11(14)8-7-9-5-4-6-12(15-2)13(9)10/h1,4-8H,2H3.
What are the key properties of 1-ethynyl-2-fluoro-8-methylsulfanylnaphthalene?
1-ethynyl-2-fluoro-8-methylsulfanylnaphthalene has a molecular weight of 216.28 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-fluoro-8-methylsulfanylnaphthalene is sourced from PubChem (CID 167468846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).