(4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite

C9H7ClO2S — CID 57156379

IUPAC(4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite
SMILESO=C1CCOc2ccc(SCl)cc21
InChIInChI=1S/C9H7ClO2S/c10-13-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
InChIKeyZZHBAQPMVBUFNJ-UHFFFAOYSA-N
MW214.67 g/mol
LogP2.90
Rot. Bonds1

About (4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite

(4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite (PubChem CID 57156379) has the molecular formula C9H7ClO2S and a molecular weight of 214.67 g/mol. Its IUPAC name is (4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite.

Molecular Properties

Compound Name(4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite
PubChem CID57156379
Molecular FormulaC9H7ClO2S
Molecular Weight214.67 g/mol
Exact Mass213.99
IUPAC Name(4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite
SMILESO=C1CCOc2ccc(SCl)cc21
InChIInChI=1S/C9H7ClO2S/c10-13-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
InChIKeyZZHBAQPMVBUFNJ-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.67
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite?
The IUPAC name of (4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite (CID 57156379) is (4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite.
What is the SMILES notation for (4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite?
The canonical SMILES for (4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite is O=C1CCOc2ccc(SCl)cc21.
What is the InChIKey of (4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite?
The InChIKey is ZZHBAQPMVBUFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO2S/c10-13-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2.
What are the key properties of (4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite?
(4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite has a molecular weight of 214.67 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite is sourced from PubChem (CID 57156379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).