[2-oxo-3-(1H-pyrazol-5-yl)chromen-6-yl] thiohypochlorite

C12H7ClN2O2S — CID 21465600

IUPAC[2-oxo-3-(1H-pyrazol-5-yl)chromen-6-yl] thiohypochlorite
SMILESO=c1oc2ccc(SCl)cc2cc1-c1ccn[nH]1
InChIInChI=1S/C12H7ClN2O2S/c13-18-8-1-2-11-7(5-8)6-9(12(16)17-11)10-3-4-14-15-10/h1-6H,(H,14,15)
InChIKeySKWHFDWYHMIWDJ-UHFFFAOYSA-N
MW278.72 g/mol
LogP3.43
Rot. Bonds2

About [2-oxo-3-(1H-pyrazol-5-yl)chromen-6-yl] thiohypochlorite

[2-oxo-3-(1H-pyrazol-5-yl)chromen-6-yl] thiohypochlorite (PubChem CID 21465600) has the molecular formula C12H7ClN2O2S and a molecular weight of 278.72 g/mol. Its IUPAC name is [2-oxo-3-(1H-pyrazol-5-yl)chromen-6-yl] thiohypochlorite.

Molecular Properties

Compound Name[2-oxo-3-(1H-pyrazol-5-yl)chromen-6-yl] thiohypochlorite
PubChem CID21465600
Molecular FormulaC12H7ClN2O2S
Molecular Weight278.72 g/mol
Exact Mass277.99
IUPAC Name[2-oxo-3-(1H-pyrazol-5-yl)chromen-6-yl] thiohypochlorite
SMILESO=c1oc2ccc(SCl)cc2cc1-c1ccn[nH]1
InChIInChI=1S/C12H7ClN2O2S/c13-18-8-1-2-11-7(5-8)6-9(12(16)17-11)10-3-4-14-15-10/h1-6H,(H,14,15)
InChIKeySKWHFDWYHMIWDJ-UHFFFAOYSA-N
XLogP3.43
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1H-pyrazol-5-yl)chromen-6-yl] thiohypochlorite?
The IUPAC name of [2-oxo-3-(1H-pyrazol-5-yl)chromen-6-yl] thiohypochlorite (CID 21465600) is [2-oxo-3-(1H-pyrazol-5-yl)chromen-6-yl] thiohypochlorite.
What is the SMILES notation for [2-oxo-3-(1H-pyrazol-5-yl)chromen-6-yl] thiohypochlorite?
The canonical SMILES for [2-oxo-3-(1H-pyrazol-5-yl)chromen-6-yl] thiohypochlorite is O=c1oc2ccc(SCl)cc2cc1-c1ccn[nH]1.
What is the InChIKey of [2-oxo-3-(1H-pyrazol-5-yl)chromen-6-yl] thiohypochlorite?
The InChIKey is SKWHFDWYHMIWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O2S/c13-18-8-1-2-11-7(5-8)6-9(12(16)17-11)10-3-4-14-15-10/h1-6H,(H,14,15).
What are the key properties of [2-oxo-3-(1H-pyrazol-5-yl)chromen-6-yl] thiohypochlorite?
[2-oxo-3-(1H-pyrazol-5-yl)chromen-6-yl] thiohypochlorite has a molecular weight of 278.72 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(1H-pyrazol-5-yl)chromen-6-yl] thiohypochlorite is sourced from PubChem (CID 21465600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).