6-bromo-2,3-dimethyl-2,3-dihydrothiochromen-4-one

C11H11BrOS — CID 79415175

IUPAC6-bromo-2,3-dimethyl-2,3-dihydrothiochromen-4-one
SMILESCC1Sc2ccc(Br)cc2C(=O)C1C
InChIInChI=1S/C11H11BrOS/c1-6-7(2)14-10-4-3-8(12)5-9(10)11(6)13/h3-7H,1-2H3
InChIKeyQVFBVHVLCFQZPZ-UHFFFAOYSA-N
MW271.18 g/mol
LogP3.76
Rot. Bonds

About 6-bromo-2,3-dimethyl-2,3-dihydrothiochromen-4-one

6-bromo-2,3-dimethyl-2,3-dihydrothiochromen-4-one (PubChem CID 79415175) has the molecular formula C11H11BrOS and a molecular weight of 271.18 g/mol. Its IUPAC name is 6-bromo-2,3-dimethyl-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name6-bromo-2,3-dimethyl-2,3-dihydrothiochromen-4-one
PubChem CID79415175
Molecular FormulaC11H11BrOS
Molecular Weight271.18 g/mol
Exact Mass269.97
IUPAC Name6-bromo-2,3-dimethyl-2,3-dihydrothiochromen-4-one
SMILESCC1Sc2ccc(Br)cc2C(=O)C1C
InChIInChI=1S/C11H11BrOS/c1-6-7(2)14-10-4-3-8(12)5-9(10)11(6)13/h3-7H,1-2H3
InChIKeyQVFBVHVLCFQZPZ-UHFFFAOYSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,3-dimethyl-2,3-dihydrothiochromen-4-one?
The IUPAC name of 6-bromo-2,3-dimethyl-2,3-dihydrothiochromen-4-one (CID 79415175) is 6-bromo-2,3-dimethyl-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 6-bromo-2,3-dimethyl-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 6-bromo-2,3-dimethyl-2,3-dihydrothiochromen-4-one is CC1Sc2ccc(Br)cc2C(=O)C1C.
What is the InChIKey of 6-bromo-2,3-dimethyl-2,3-dihydrothiochromen-4-one?
The InChIKey is QVFBVHVLCFQZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrOS/c1-6-7(2)14-10-4-3-8(12)5-9(10)11(6)13/h3-7H,1-2H3.
What are the key properties of 6-bromo-2,3-dimethyl-2,3-dihydrothiochromen-4-one?
6-bromo-2,3-dimethyl-2,3-dihydrothiochromen-4-one has a molecular weight of 271.18 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,3-dimethyl-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 79415175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).