(4-oxo-2-pyrazol-1-ylchromen-6-yl) thiohypochlorite

C12H7ClN2O2S — CID 21465579

IUPAC(4-oxo-2-pyrazol-1-ylchromen-6-yl) thiohypochlorite
SMILESO=c1cc(-n2cccn2)oc2ccc(SCl)cc12
InChIInChI=1S/C12H7ClN2O2S/c13-18-8-2-3-11-9(6-8)10(16)7-12(17-11)15-5-1-4-14-15/h1-7H
InChIKeyWCJYFJSCBRWGKP-UHFFFAOYSA-N
MW278.72 g/mol
LogP3.22
Rot. Bonds2

About (4-oxo-2-pyrazol-1-ylchromen-6-yl) thiohypochlorite

(4-oxo-2-pyrazol-1-ylchromen-6-yl) thiohypochlorite (PubChem CID 21465579) has the molecular formula C12H7ClN2O2S and a molecular weight of 278.72 g/mol. Its IUPAC name is (4-oxo-2-pyrazol-1-ylchromen-6-yl) thiohypochlorite.

Molecular Properties

Compound Name(4-oxo-2-pyrazol-1-ylchromen-6-yl) thiohypochlorite
PubChem CID21465579
Molecular FormulaC12H7ClN2O2S
Molecular Weight278.72 g/mol
Exact Mass277.99
IUPAC Name(4-oxo-2-pyrazol-1-ylchromen-6-yl) thiohypochlorite
SMILESO=c1cc(-n2cccn2)oc2ccc(SCl)cc12
InChIInChI=1S/C12H7ClN2O2S/c13-18-8-2-3-11-9(6-8)10(16)7-12(17-11)15-5-1-4-14-15/h1-7H
InChIKeyWCJYFJSCBRWGKP-UHFFFAOYSA-N
XLogP3.22
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-2-pyrazol-1-ylchromen-6-yl) thiohypochlorite?
The IUPAC name of (4-oxo-2-pyrazol-1-ylchromen-6-yl) thiohypochlorite (CID 21465579) is (4-oxo-2-pyrazol-1-ylchromen-6-yl) thiohypochlorite.
What is the SMILES notation for (4-oxo-2-pyrazol-1-ylchromen-6-yl) thiohypochlorite?
The canonical SMILES for (4-oxo-2-pyrazol-1-ylchromen-6-yl) thiohypochlorite is O=c1cc(-n2cccn2)oc2ccc(SCl)cc12.
What is the InChIKey of (4-oxo-2-pyrazol-1-ylchromen-6-yl) thiohypochlorite?
The InChIKey is WCJYFJSCBRWGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O2S/c13-18-8-2-3-11-9(6-8)10(16)7-12(17-11)15-5-1-4-14-15/h1-7H.
What are the key properties of (4-oxo-2-pyrazol-1-ylchromen-6-yl) thiohypochlorite?
(4-oxo-2-pyrazol-1-ylchromen-6-yl) thiohypochlorite has a molecular weight of 278.72 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2-pyrazol-1-ylchromen-6-yl) thiohypochlorite is sourced from PubChem (CID 21465579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).