6,7-difluoro-2-methyl-1-oxo-2,3-dihydrothiochromen-4-one

C10H8F2O2S — CID 61288706

IUPAC6,7-difluoro-2-methyl-1-oxo-2,3-dihydrothiochromen-4-one
SMILESCC1CC(=O)c2cc(F)c(F)cc2S1=O
InChIInChI=1S/C10H8F2O2S/c1-5-2-9(13)6-3-7(11)8(12)4-10(6)15(5)14/h3-5H,2H2,1H3
InChIKeyIHBYCBPDNHEIMJ-UHFFFAOYSA-N
MW230.23 g/mol
LogP2.05
Rot. Bonds

About 6,7-difluoro-2-methyl-1-oxo-2,3-dihydrothiochromen-4-one

6,7-difluoro-2-methyl-1-oxo-2,3-dihydrothiochromen-4-one (PubChem CID 61288706) has the molecular formula C10H8F2O2S and a molecular weight of 230.23 g/mol. Its IUPAC name is 6,7-difluoro-2-methyl-1-oxo-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name6,7-difluoro-2-methyl-1-oxo-2,3-dihydrothiochromen-4-one
PubChem CID61288706
Molecular FormulaC10H8F2O2S
Molecular Weight230.23 g/mol
Exact Mass230.02
IUPAC Name6,7-difluoro-2-methyl-1-oxo-2,3-dihydrothiochromen-4-one
SMILESCC1CC(=O)c2cc(F)c(F)cc2S1=O
InChIInChI=1S/C10H8F2O2S/c1-5-2-9(13)6-3-7(11)8(12)4-10(6)15(5)14/h3-5H,2H2,1H3
InChIKeyIHBYCBPDNHEIMJ-UHFFFAOYSA-N
XLogP2.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-2-methyl-1-oxo-2,3-dihydrothiochromen-4-one?
The IUPAC name of 6,7-difluoro-2-methyl-1-oxo-2,3-dihydrothiochromen-4-one (CID 61288706) is 6,7-difluoro-2-methyl-1-oxo-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 6,7-difluoro-2-methyl-1-oxo-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 6,7-difluoro-2-methyl-1-oxo-2,3-dihydrothiochromen-4-one is CC1CC(=O)c2cc(F)c(F)cc2S1=O.
What is the InChIKey of 6,7-difluoro-2-methyl-1-oxo-2,3-dihydrothiochromen-4-one?
The InChIKey is IHBYCBPDNHEIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O2S/c1-5-2-9(13)6-3-7(11)8(12)4-10(6)15(5)14/h3-5H,2H2,1H3.
What are the key properties of 6,7-difluoro-2-methyl-1-oxo-2,3-dihydrothiochromen-4-one?
6,7-difluoro-2-methyl-1-oxo-2,3-dihydrothiochromen-4-one has a molecular weight of 230.23 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-2-methyl-1-oxo-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 61288706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).