7-bromo-2,3-dihydrothiochromen-4-one

C9H7BrOS — CID 22335735

IUPAC7-bromo-2,3-dihydrothiochromen-4-one
SMILESO=C1CCSc2cc(Br)ccc21
InChIInChI=1S/C9H7BrOS/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-2,5H,3-4H2
InChIKeyJVHFFCUGCPOSIF-UHFFFAOYSA-N
MW243.12 g/mol
LogP3.13
Rot. Bonds

About 7-bromo-2,3-dihydrothiochromen-4-one

7-bromo-2,3-dihydrothiochromen-4-one (PubChem CID 22335735) has the molecular formula C9H7BrOS and a molecular weight of 243.12 g/mol. Its IUPAC name is 7-bromo-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name7-bromo-2,3-dihydrothiochromen-4-one
PubChem CID22335735
Molecular FormulaC9H7BrOS
Molecular Weight243.12 g/mol
Exact Mass241.94
IUPAC Name7-bromo-2,3-dihydrothiochromen-4-one
SMILESO=C1CCSc2cc(Br)ccc21
InChIInChI=1S/C9H7BrOS/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-2,5H,3-4H2
InChIKeyJVHFFCUGCPOSIF-UHFFFAOYSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.12
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-bromo-2,3-dihydrothiochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,3-dihydrothiochromen-4-one?
The IUPAC name of 7-bromo-2,3-dihydrothiochromen-4-one (CID 22335735) is 7-bromo-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 7-bromo-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 7-bromo-2,3-dihydrothiochromen-4-one is O=C1CCSc2cc(Br)ccc21.
What is the InChIKey of 7-bromo-2,3-dihydrothiochromen-4-one?
The InChIKey is JVHFFCUGCPOSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrOS/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-2,5H,3-4H2.
What are the key properties of 7-bromo-2,3-dihydrothiochromen-4-one?
7-bromo-2,3-dihydrothiochromen-4-one has a molecular weight of 243.12 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 22335735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).