8-chloro-6-fluoro-3,3-dimethyl-1H-isothiochromen-4-one

C11H10ClFOS — CID 82888398

IUPAC8-chloro-6-fluoro-3,3-dimethyl-1H-isothiochromen-4-one
SMILESCC1(C)SCc2c(Cl)cc(F)cc2C1=O
InChIInChI=1S/C11H10ClFOS/c1-11(2)10(14)7-3-6(13)4-9(12)8(7)5-15-11/h3-4H,5H2,1-2H3
InChIKeyJQQZSYSSYQDYEL-UHFFFAOYSA-N
MW244.72 g/mol
LogP3.69
Rot. Bonds

About 8-chloro-6-fluoro-3,3-dimethyl-1H-isothiochromen-4-one

8-chloro-6-fluoro-3,3-dimethyl-1H-isothiochromen-4-one (PubChem CID 82888398) has the molecular formula C11H10ClFOS and a molecular weight of 244.72 g/mol. Its IUPAC name is 8-chloro-6-fluoro-3,3-dimethyl-1H-isothiochromen-4-one.

Molecular Properties

Compound Name8-chloro-6-fluoro-3,3-dimethyl-1H-isothiochromen-4-one
PubChem CID82888398
Molecular FormulaC11H10ClFOS
Molecular Weight244.72 g/mol
Exact Mass244.01
IUPAC Name8-chloro-6-fluoro-3,3-dimethyl-1H-isothiochromen-4-one
SMILESCC1(C)SCc2c(Cl)cc(F)cc2C1=O
InChIInChI=1S/C11H10ClFOS/c1-11(2)10(14)7-3-6(13)4-9(12)8(7)5-15-11/h3-4H,5H2,1-2H3
InChIKeyJQQZSYSSYQDYEL-UHFFFAOYSA-N
XLogP3.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-fluoro-3,3-dimethyl-1H-isothiochromen-4-one?
The IUPAC name of 8-chloro-6-fluoro-3,3-dimethyl-1H-isothiochromen-4-one (CID 82888398) is 8-chloro-6-fluoro-3,3-dimethyl-1H-isothiochromen-4-one.
What is the SMILES notation for 8-chloro-6-fluoro-3,3-dimethyl-1H-isothiochromen-4-one?
The canonical SMILES for 8-chloro-6-fluoro-3,3-dimethyl-1H-isothiochromen-4-one is CC1(C)SCc2c(Cl)cc(F)cc2C1=O.
What is the InChIKey of 8-chloro-6-fluoro-3,3-dimethyl-1H-isothiochromen-4-one?
The InChIKey is JQQZSYSSYQDYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFOS/c1-11(2)10(14)7-3-6(13)4-9(12)8(7)5-15-11/h3-4H,5H2,1-2H3.
What are the key properties of 8-chloro-6-fluoro-3,3-dimethyl-1H-isothiochromen-4-one?
8-chloro-6-fluoro-3,3-dimethyl-1H-isothiochromen-4-one has a molecular weight of 244.72 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-fluoro-3,3-dimethyl-1H-isothiochromen-4-one is sourced from PubChem (CID 82888398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).