[4-(4-oxo-2,3-dihydrochromen-2-yl)phenyl] thiohypochlorite

C15H11ClO2S — CID 21276850

IUPAC[4-(4-oxo-2,3-dihydrochromen-2-yl)phenyl] thiohypochlorite
SMILESO=C1CC(c2ccc(SCl)cc2)Oc2ccccc21
InChIInChI=1S/C15H11ClO2S/c16-19-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15H,9H2
InChIKeyRXYNIQLQWAEHAS-UHFFFAOYSA-N
MW290.77 g/mol
LogP4.64
Rot. Bonds2

About [4-(4-oxo-2,3-dihydrochromen-2-yl)phenyl] thiohypochlorite

[4-(4-oxo-2,3-dihydrochromen-2-yl)phenyl] thiohypochlorite (PubChem CID 21276850) has the molecular formula C15H11ClO2S and a molecular weight of 290.77 g/mol. Its IUPAC name is [4-(4-oxo-2,3-dihydrochromen-2-yl)phenyl] thiohypochlorite.

Molecular Properties

Compound Name[4-(4-oxo-2,3-dihydrochromen-2-yl)phenyl] thiohypochlorite
PubChem CID21276850
Molecular FormulaC15H11ClO2S
Molecular Weight290.77 g/mol
Exact Mass290.02
IUPAC Name[4-(4-oxo-2,3-dihydrochromen-2-yl)phenyl] thiohypochlorite
SMILESO=C1CC(c2ccc(SCl)cc2)Oc2ccccc21
InChIInChI=1S/C15H11ClO2S/c16-19-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15H,9H2
InChIKeyRXYNIQLQWAEHAS-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-oxo-2,3-dihydrochromen-2-yl)phenyl] thiohypochlorite?
The IUPAC name of [4-(4-oxo-2,3-dihydrochromen-2-yl)phenyl] thiohypochlorite (CID 21276850) is [4-(4-oxo-2,3-dihydrochromen-2-yl)phenyl] thiohypochlorite.
What is the SMILES notation for [4-(4-oxo-2,3-dihydrochromen-2-yl)phenyl] thiohypochlorite?
The canonical SMILES for [4-(4-oxo-2,3-dihydrochromen-2-yl)phenyl] thiohypochlorite is O=C1CC(c2ccc(SCl)cc2)Oc2ccccc21.
What is the InChIKey of [4-(4-oxo-2,3-dihydrochromen-2-yl)phenyl] thiohypochlorite?
The InChIKey is RXYNIQLQWAEHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO2S/c16-19-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15H,9H2.
What are the key properties of [4-(4-oxo-2,3-dihydrochromen-2-yl)phenyl] thiohypochlorite?
[4-(4-oxo-2,3-dihydrochromen-2-yl)phenyl] thiohypochlorite has a molecular weight of 290.77 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-oxo-2,3-dihydrochromen-2-yl)phenyl] thiohypochlorite is sourced from PubChem (CID 21276850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).