6-bromothiochromen-4-one

C9H5BrOS — CID 122366410

IUPAC6-bromothiochromen-4-one
SMILESO=c1ccsc2ccc(Br)cc12
InChIInChI=1S/C9H5BrOS/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H
InChIKeyZVUIGWPCSHDZOH-UHFFFAOYSA-N
MW241.11 g/mol
LogP3.02
Rot. Bonds

About 6-bromothiochromen-4-one

6-bromothiochromen-4-one (PubChem CID 122366410) has the molecular formula C9H5BrOS and a molecular weight of 241.11 g/mol. Its IUPAC name is 6-bromothiochromen-4-one.

Molecular Properties

Compound Name6-bromothiochromen-4-one
PubChem CID122366410
Molecular FormulaC9H5BrOS
Molecular Weight241.11 g/mol
Exact Mass239.92
IUPAC Name6-bromothiochromen-4-one
SMILESO=c1ccsc2ccc(Br)cc12
InChIInChI=1S/C9H5BrOS/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H
InChIKeyZVUIGWPCSHDZOH-UHFFFAOYSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.11
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromothiochromen-4-one?
The IUPAC name of 6-bromothiochromen-4-one (CID 122366410) is 6-bromothiochromen-4-one.
What is the SMILES notation for 6-bromothiochromen-4-one?
The canonical SMILES for 6-bromothiochromen-4-one is O=c1ccsc2ccc(Br)cc12.
What is the InChIKey of 6-bromothiochromen-4-one?
The InChIKey is ZVUIGWPCSHDZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrOS/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H.
What are the key properties of 6-bromothiochromen-4-one?
6-bromothiochromen-4-one has a molecular weight of 241.11 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromothiochromen-4-one is sourced from PubChem (CID 122366410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).