6-chloro-7-fluoro-1H-isothiochromen-4-one

C9H6ClFOS — CID 107898610

IUPAC6-chloro-7-fluoro-1H-isothiochromen-4-one
SMILESO=C1CSCc2cc(F)c(Cl)cc21
InChIInChI=1S/C9H6ClFOS/c10-7-2-6-5(1-8(7)11)3-13-4-9(6)12/h1-2H,3-4H2
InChIKeyBVTVUWAZUHFBNY-UHFFFAOYSA-N
MW216.66 g/mol
LogP2.91
Rot. Bonds

About 6-chloro-7-fluoro-1H-isothiochromen-4-one

6-chloro-7-fluoro-1H-isothiochromen-4-one (PubChem CID 107898610) has the molecular formula C9H6ClFOS and a molecular weight of 216.66 g/mol. Its IUPAC name is 6-chloro-7-fluoro-1H-isothiochromen-4-one.

Molecular Properties

Compound Name6-chloro-7-fluoro-1H-isothiochromen-4-one
PubChem CID107898610
Molecular FormulaC9H6ClFOS
Molecular Weight216.66 g/mol
Exact Mass215.98
IUPAC Name6-chloro-7-fluoro-1H-isothiochromen-4-one
SMILESO=C1CSCc2cc(F)c(Cl)cc21
InChIInChI=1S/C9H6ClFOS/c10-7-2-6-5(1-8(7)11)3-13-4-9(6)12/h1-2H,3-4H2
InChIKeyBVTVUWAZUHFBNY-UHFFFAOYSA-N
XLogP2.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.66
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-1H-isothiochromen-4-one?
The IUPAC name of 6-chloro-7-fluoro-1H-isothiochromen-4-one (CID 107898610) is 6-chloro-7-fluoro-1H-isothiochromen-4-one.
What is the SMILES notation for 6-chloro-7-fluoro-1H-isothiochromen-4-one?
The canonical SMILES for 6-chloro-7-fluoro-1H-isothiochromen-4-one is O=C1CSCc2cc(F)c(Cl)cc21.
What is the InChIKey of 6-chloro-7-fluoro-1H-isothiochromen-4-one?
The InChIKey is BVTVUWAZUHFBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFOS/c10-7-2-6-5(1-8(7)11)3-13-4-9(6)12/h1-2H,3-4H2.
What are the key properties of 6-chloro-7-fluoro-1H-isothiochromen-4-one?
6-chloro-7-fluoro-1H-isothiochromen-4-one has a molecular weight of 216.66 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-1H-isothiochromen-4-one is sourced from PubChem (CID 107898610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).