4-butyl-3-fluoro-1H-isothiochromene

C13H15FS — CID 11322016

IUPAC4-butyl-3-fluoro-1H-isothiochromene
SMILESCCCCC1=C(F)SCc2ccccc21
InChIInChI=1S/C13H15FS/c1-2-3-7-12-11-8-5-4-6-10(11)9-15-13(12)14/h4-6,8H,2-3,7,9H2,1H3
InChIKeyJFMXTILEDXFNFZ-UHFFFAOYSA-N
MW222.33 g/mol
LogP4.76
Rot. Bonds3

About 4-butyl-3-fluoro-1H-isothiochromene

4-butyl-3-fluoro-1H-isothiochromene (PubChem CID 11322016) has the molecular formula C13H15FS and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-butyl-3-fluoro-1H-isothiochromene.

Molecular Properties

Compound Name4-butyl-3-fluoro-1H-isothiochromene
PubChem CID11322016
Molecular FormulaC13H15FS
Molecular Weight222.33 g/mol
Exact Mass222.09
IUPAC Name4-butyl-3-fluoro-1H-isothiochromene
SMILESCCCCC1=C(F)SCc2ccccc21
InChIInChI=1S/C13H15FS/c1-2-3-7-12-11-8-5-4-6-10(11)9-15-13(12)14/h4-6,8H,2-3,7,9H2,1H3
InChIKeyJFMXTILEDXFNFZ-UHFFFAOYSA-N
XLogP4.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-fluoro-1H-isothiochromene?
The IUPAC name of 4-butyl-3-fluoro-1H-isothiochromene (CID 11322016) is 4-butyl-3-fluoro-1H-isothiochromene.
What is the SMILES notation for 4-butyl-3-fluoro-1H-isothiochromene?
The canonical SMILES for 4-butyl-3-fluoro-1H-isothiochromene is CCCCC1=C(F)SCc2ccccc21.
What is the InChIKey of 4-butyl-3-fluoro-1H-isothiochromene?
The InChIKey is JFMXTILEDXFNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FS/c1-2-3-7-12-11-8-5-4-6-10(11)9-15-13(12)14/h4-6,8H,2-3,7,9H2,1H3.
What are the key properties of 4-butyl-3-fluoro-1H-isothiochromene?
4-butyl-3-fluoro-1H-isothiochromene has a molecular weight of 222.33 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-fluoro-1H-isothiochromene is sourced from PubChem (CID 11322016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).