8-bromo-2-sulfanylchromen-4-one

C9H5BrO2S — CID 156876199

IUPAC8-bromo-2-sulfanylchromen-4-one
SMILESO=c1cc(S)oc2c(Br)cccc12
InChIInChI=1S/C9H5BrO2S/c10-6-3-1-2-5-7(11)4-8(13)12-9(5)6/h1-4,13H
InChIKeyIQOUFYRLKUFDJH-UHFFFAOYSA-N
MW257.11 g/mol
LogP2.84
Rot. Bonds

About 8-bromo-2-sulfanylchromen-4-one

8-bromo-2-sulfanylchromen-4-one (PubChem CID 156876199) has the molecular formula C9H5BrO2S and a molecular weight of 257.11 g/mol. Its IUPAC name is 8-bromo-2-sulfanylchromen-4-one.

Molecular Properties

Compound Name8-bromo-2-sulfanylchromen-4-one
PubChem CID156876199
Molecular FormulaC9H5BrO2S
Molecular Weight257.11 g/mol
Exact Mass255.92
IUPAC Name8-bromo-2-sulfanylchromen-4-one
SMILESO=c1cc(S)oc2c(Br)cccc12
InChIInChI=1S/C9H5BrO2S/c10-6-3-1-2-5-7(11)4-8(13)12-9(5)6/h1-4,13H
InChIKeyIQOUFYRLKUFDJH-UHFFFAOYSA-N
XLogP2.84
TPSA30.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-sulfanylchromen-4-one?
The IUPAC name of 8-bromo-2-sulfanylchromen-4-one (CID 156876199) is 8-bromo-2-sulfanylchromen-4-one.
What is the SMILES notation for 8-bromo-2-sulfanylchromen-4-one?
The canonical SMILES for 8-bromo-2-sulfanylchromen-4-one is O=c1cc(S)oc2c(Br)cccc12.
What is the InChIKey of 8-bromo-2-sulfanylchromen-4-one?
The InChIKey is IQOUFYRLKUFDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrO2S/c10-6-3-1-2-5-7(11)4-8(13)12-9(5)6/h1-4,13H.
What are the key properties of 8-bromo-2-sulfanylchromen-4-one?
8-bromo-2-sulfanylchromen-4-one has a molecular weight of 257.11 g/mol, XLogP of 2.84, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-sulfanylchromen-4-one is sourced from PubChem (CID 156876199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).