8-amino-6-bromo-2,3-dihydrothiochromen-4-one

C9H8BrNOS — CID 82380413

IUPAC8-amino-6-bromo-2,3-dihydrothiochromen-4-one
SMILESNc1cc(Br)cc2c1SCCC2=O
InChIInChI=1S/C9H8BrNOS/c10-5-3-6-8(12)1-2-13-9(6)7(11)4-5/h3-4H,1-2,11H2
InChIKeyOUVHTMXEPXRNNH-UHFFFAOYSA-N
MW258.14 g/mol
LogP2.71
Rot. Bonds

About 8-amino-6-bromo-2,3-dihydrothiochromen-4-one

8-amino-6-bromo-2,3-dihydrothiochromen-4-one (PubChem CID 82380413) has the molecular formula C9H8BrNOS and a molecular weight of 258.14 g/mol. Its IUPAC name is 8-amino-6-bromo-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name8-amino-6-bromo-2,3-dihydrothiochromen-4-one
PubChem CID82380413
Molecular FormulaC9H8BrNOS
Molecular Weight258.14 g/mol
Exact Mass256.95
IUPAC Name8-amino-6-bromo-2,3-dihydrothiochromen-4-one
SMILESNc1cc(Br)cc2c1SCCC2=O
InChIInChI=1S/C9H8BrNOS/c10-5-3-6-8(12)1-2-13-9(6)7(11)4-5/h3-4H,1-2,11H2
InChIKeyOUVHTMXEPXRNNH-UHFFFAOYSA-N
XLogP2.71
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-6-bromo-2,3-dihydrothiochromen-4-one?
The IUPAC name of 8-amino-6-bromo-2,3-dihydrothiochromen-4-one (CID 82380413) is 8-amino-6-bromo-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 8-amino-6-bromo-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 8-amino-6-bromo-2,3-dihydrothiochromen-4-one is Nc1cc(Br)cc2c1SCCC2=O.
What is the InChIKey of 8-amino-6-bromo-2,3-dihydrothiochromen-4-one?
The InChIKey is OUVHTMXEPXRNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNOS/c10-5-3-6-8(12)1-2-13-9(6)7(11)4-5/h3-4H,1-2,11H2.
What are the key properties of 8-amino-6-bromo-2,3-dihydrothiochromen-4-one?
8-amino-6-bromo-2,3-dihydrothiochromen-4-one has a molecular weight of 258.14 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-6-bromo-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 82380413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).