6-bromo-5,8-dimethylthiochromen-4-one

C11H9BrOS — CID 70342034

IUPAC6-bromo-5,8-dimethylthiochromen-4-one
SMILESCc1cc(Br)c(C)c2c(=O)ccsc12
InChIInChI=1S/C11H9BrOS/c1-6-5-8(12)7(2)10-9(13)3-4-14-11(6)10/h3-5H,1-2H3
InChIKeyDGHPHEDOJVEQIT-UHFFFAOYSA-N
MW269.16 g/mol
LogP3.64
Rot. Bonds

About 6-bromo-5,8-dimethylthiochromen-4-one

6-bromo-5,8-dimethylthiochromen-4-one (PubChem CID 70342034) has the molecular formula C11H9BrOS and a molecular weight of 269.16 g/mol. Its IUPAC name is 6-bromo-5,8-dimethylthiochromen-4-one.

Molecular Properties

Compound Name6-bromo-5,8-dimethylthiochromen-4-one
PubChem CID70342034
Molecular FormulaC11H9BrOS
Molecular Weight269.16 g/mol
Exact Mass267.96
IUPAC Name6-bromo-5,8-dimethylthiochromen-4-one
SMILESCc1cc(Br)c(C)c2c(=O)ccsc12
InChIInChI=1S/C11H9BrOS/c1-6-5-8(12)7(2)10-9(13)3-4-14-11(6)10/h3-5H,1-2H3
InChIKeyDGHPHEDOJVEQIT-UHFFFAOYSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.16
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5,8-dimethylthiochromen-4-one?
The IUPAC name of 6-bromo-5,8-dimethylthiochromen-4-one (CID 70342034) is 6-bromo-5,8-dimethylthiochromen-4-one.
What is the SMILES notation for 6-bromo-5,8-dimethylthiochromen-4-one?
The canonical SMILES for 6-bromo-5,8-dimethylthiochromen-4-one is Cc1cc(Br)c(C)c2c(=O)ccsc12.
What is the InChIKey of 6-bromo-5,8-dimethylthiochromen-4-one?
The InChIKey is DGHPHEDOJVEQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrOS/c1-6-5-8(12)7(2)10-9(13)3-4-14-11(6)10/h3-5H,1-2H3.
What are the key properties of 6-bromo-5,8-dimethylthiochromen-4-one?
6-bromo-5,8-dimethylthiochromen-4-one has a molecular weight of 269.16 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5,8-dimethylthiochromen-4-one is sourced from PubChem (CID 70342034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).