3-(difluoromethyl)-6-fluoro-7-methoxy-3,5-dihydro-1H-isothiochromene

C11H11F3OS — CID 140993697

IUPAC3-(difluoromethyl)-6-fluoro-7-methoxy-3,5-dihydro-1H-isothiochromene
SMILESCOC1=C(F)CC2=CC(C(F)F)SCC2=C1
InChIInChI=1S/C11H11F3OS/c1-15-9-3-7-5-16-10(11(13)14)4-6(7)2-8(9)12/h3-4,10-11H,2,5H2,1H3
InChIKeyZXKGRLJRIUOXRS-UHFFFAOYSA-N
MW248.27 g/mol
LogP3.45
Rot. Bonds2

About 3-(difluoromethyl)-6-fluoro-7-methoxy-3,5-dihydro-1H-isothiochromene

3-(difluoromethyl)-6-fluoro-7-methoxy-3,5-dihydro-1H-isothiochromene (PubChem CID 140993697) has the molecular formula C11H11F3OS and a molecular weight of 248.27 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-fluoro-7-methoxy-3,5-dihydro-1H-isothiochromene.

Molecular Properties

Compound Name3-(difluoromethyl)-6-fluoro-7-methoxy-3,5-dihydro-1H-isothiochromene
PubChem CID140993697
Molecular FormulaC11H11F3OS
Molecular Weight248.27 g/mol
Exact Mass248.05
IUPAC Name3-(difluoromethyl)-6-fluoro-7-methoxy-3,5-dihydro-1H-isothiochromene
SMILESCOC1=C(F)CC2=CC(C(F)F)SCC2=C1
InChIInChI=1S/C11H11F3OS/c1-15-9-3-7-5-16-10(11(13)14)4-6(7)2-8(9)12/h3-4,10-11H,2,5H2,1H3
InChIKeyZXKGRLJRIUOXRS-UHFFFAOYSA-N
XLogP3.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-fluoro-7-methoxy-3,5-dihydro-1H-isothiochromene?
The IUPAC name of 3-(difluoromethyl)-6-fluoro-7-methoxy-3,5-dihydro-1H-isothiochromene (CID 140993697) is 3-(difluoromethyl)-6-fluoro-7-methoxy-3,5-dihydro-1H-isothiochromene.
What is the SMILES notation for 3-(difluoromethyl)-6-fluoro-7-methoxy-3,5-dihydro-1H-isothiochromene?
The canonical SMILES for 3-(difluoromethyl)-6-fluoro-7-methoxy-3,5-dihydro-1H-isothiochromene is COC1=C(F)CC2=CC(C(F)F)SCC2=C1.
What is the InChIKey of 3-(difluoromethyl)-6-fluoro-7-methoxy-3,5-dihydro-1H-isothiochromene?
The InChIKey is ZXKGRLJRIUOXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3OS/c1-15-9-3-7-5-16-10(11(13)14)4-6(7)2-8(9)12/h3-4,10-11H,2,5H2,1H3.
What are the key properties of 3-(difluoromethyl)-6-fluoro-7-methoxy-3,5-dihydro-1H-isothiochromene?
3-(difluoromethyl)-6-fluoro-7-methoxy-3,5-dihydro-1H-isothiochromene has a molecular weight of 248.27 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-fluoro-7-methoxy-3,5-dihydro-1H-isothiochromene is sourced from PubChem (CID 140993697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).