7-sulfanylchromen-2-one;hydrobromide

C9H7BrO2S — CID 173228168

IUPAC7-sulfanylchromen-2-one;hydrobromide
SMILESBr.O=c1ccc2ccc(S)cc2o1
InChIInChI=1S/C9H6O2S.BrH/c10-9-4-2-6-1-3-7(12)5-8(6)11-9;/h1-5,12H;1H
InChIKeyWSTANZVZIFVQGQ-UHFFFAOYSA-N
MW259.12 g/mol
LogP2.66
Rot. Bonds

About 7-sulfanylchromen-2-one;hydrobromide

7-sulfanylchromen-2-one;hydrobromide (PubChem CID 173228168) has the molecular formula C9H7BrO2S and a molecular weight of 259.12 g/mol. Its IUPAC name is 7-sulfanylchromen-2-one;hydrobromide.

Molecular Properties

Compound Name7-sulfanylchromen-2-one;hydrobromide
PubChem CID173228168
Molecular FormulaC9H7BrO2S
Molecular Weight259.12 g/mol
Exact Mass257.94
IUPAC Name7-sulfanylchromen-2-one;hydrobromide
SMILESBr.O=c1ccc2ccc(S)cc2o1
InChIInChI=1S/C9H6O2S.BrH/c10-9-4-2-6-1-3-7(12)5-8(6)11-9;/h1-5,12H;1H
InChIKeyWSTANZVZIFVQGQ-UHFFFAOYSA-N
XLogP2.66
TPSA30.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-sulfanylchromen-2-one;hydrobromide?
The IUPAC name of 7-sulfanylchromen-2-one;hydrobromide (CID 173228168) is 7-sulfanylchromen-2-one;hydrobromide.
What is the SMILES notation for 7-sulfanylchromen-2-one;hydrobromide?
The canonical SMILES for 7-sulfanylchromen-2-one;hydrobromide is Br.O=c1ccc2ccc(S)cc2o1.
What is the InChIKey of 7-sulfanylchromen-2-one;hydrobromide?
The InChIKey is WSTANZVZIFVQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2S.BrH/c10-9-4-2-6-1-3-7(12)5-8(6)11-9;/h1-5,12H;1H.
What are the key properties of 7-sulfanylchromen-2-one;hydrobromide?
7-sulfanylchromen-2-one;hydrobromide has a molecular weight of 259.12 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-sulfanylchromen-2-one;hydrobromide is sourced from PubChem (CID 173228168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).