2-phenylspiro[1,3-dioxane-5,3'-2H-thiochromene]-4'-one

C18H16O3S — CID 1478543

IUPAC2-phenylspiro[1,3-dioxane-5,3'-2H-thiochromene]-4'-one
SMILESO=C1c2ccccc2SCC12COC(c1ccccc1)OC2
InChIInChI=1S/C18H16O3S/c19-16-14-8-4-5-9-15(14)22-12-18(16)10-20-17(21-11-18)13-6-2-1-3-7-13/h1-9,17H,10-12H2
InChIKeyKPLYKHKJNQKVSK-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.71
Rot. Bonds1

About 2-phenylspiro[1,3-dioxane-5,3'-2H-thiochromene]-4'-one

2-phenylspiro[1,3-dioxane-5,3'-2H-thiochromene]-4'-one (PubChem CID 1478543) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-phenylspiro[1,3-dioxane-5,3'-2H-thiochromene]-4'-one.

Molecular Properties

Compound Name2-phenylspiro[1,3-dioxane-5,3'-2H-thiochromene]-4'-one
PubChem CID1478543
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name2-phenylspiro[1,3-dioxane-5,3'-2H-thiochromene]-4'-one
SMILESO=C1c2ccccc2SCC12COC(c1ccccc1)OC2
InChIInChI=1S/C18H16O3S/c19-16-14-8-4-5-9-15(14)22-12-18(16)10-20-17(21-11-18)13-6-2-1-3-7-13/h1-9,17H,10-12H2
InChIKeyKPLYKHKJNQKVSK-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenylspiro[1,3-dioxane-5,3'-2H-thiochromene]-4'-one?
The IUPAC name of 2-phenylspiro[1,3-dioxane-5,3'-2H-thiochromene]-4'-one (CID 1478543) is 2-phenylspiro[1,3-dioxane-5,3'-2H-thiochromene]-4'-one.
What is the SMILES notation for 2-phenylspiro[1,3-dioxane-5,3'-2H-thiochromene]-4'-one?
The canonical SMILES for 2-phenylspiro[1,3-dioxane-5,3'-2H-thiochromene]-4'-one is O=C1c2ccccc2SCC12COC(c1ccccc1)OC2.
What is the InChIKey of 2-phenylspiro[1,3-dioxane-5,3'-2H-thiochromene]-4'-one?
The InChIKey is KPLYKHKJNQKVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c19-16-14-8-4-5-9-15(14)22-12-18(16)10-20-17(21-11-18)13-6-2-1-3-7-13/h1-9,17H,10-12H2.
What are the key properties of 2-phenylspiro[1,3-dioxane-5,3'-2H-thiochromene]-4'-one?
2-phenylspiro[1,3-dioxane-5,3'-2H-thiochromene]-4'-one has a molecular weight of 312.39 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylspiro[1,3-dioxane-5,3'-2H-thiochromene]-4'-one is sourced from PubChem (CID 1478543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).