3',4'-dimethoxyspiro[1,3-dioxane-2,9'-thioxanthene]

C18H18O4S — CID 146302215

IUPAC3',4'-dimethoxyspiro[1,3-dioxane-2,9'-thioxanthene]
SMILESCOc1ccc2c(c1OC)Sc1ccccc1C21OCCCO1
InChIInChI=1S/C18H18O4S/c1-19-14-9-8-13-17(16(14)20-2)23-15-7-4-3-6-12(15)18(13)21-10-5-11-22-18/h3-4,6-9H,5,10-11H2,1-2H3
InChIKeyYSKZFUHFMBUJMW-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.81
Rot. Bonds2

About 3',4'-dimethoxyspiro[1,3-dioxane-2,9'-thioxanthene]

3',4'-dimethoxyspiro[1,3-dioxane-2,9'-thioxanthene] (PubChem CID 146302215) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is 3',4'-dimethoxyspiro[1,3-dioxane-2,9'-thioxanthene].

Molecular Properties

Compound Name3',4'-dimethoxyspiro[1,3-dioxane-2,9'-thioxanthene]
PubChem CID146302215
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Name3',4'-dimethoxyspiro[1,3-dioxane-2,9'-thioxanthene]
SMILESCOc1ccc2c(c1OC)Sc1ccccc1C21OCCCO1
InChIInChI=1S/C18H18O4S/c1-19-14-9-8-13-17(16(14)20-2)23-15-7-4-3-6-12(15)18(13)21-10-5-11-22-18/h3-4,6-9H,5,10-11H2,1-2H3
InChIKeyYSKZFUHFMBUJMW-UHFFFAOYSA-N
XLogP3.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3',4'-dimethoxyspiro[1,3-dioxane-2,9'-thioxanthene]?
The IUPAC name of 3',4'-dimethoxyspiro[1,3-dioxane-2,9'-thioxanthene] (CID 146302215) is 3',4'-dimethoxyspiro[1,3-dioxane-2,9'-thioxanthene].
What is the SMILES notation for 3',4'-dimethoxyspiro[1,3-dioxane-2,9'-thioxanthene]?
The canonical SMILES for 3',4'-dimethoxyspiro[1,3-dioxane-2,9'-thioxanthene] is COc1ccc2c(c1OC)Sc1ccccc1C21OCCCO1.
What is the InChIKey of 3',4'-dimethoxyspiro[1,3-dioxane-2,9'-thioxanthene]?
The InChIKey is YSKZFUHFMBUJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S/c1-19-14-9-8-13-17(16(14)20-2)23-15-7-4-3-6-12(15)18(13)21-10-5-11-22-18/h3-4,6-9H,5,10-11H2,1-2H3.
What are the key properties of 3',4'-dimethoxyspiro[1,3-dioxane-2,9'-thioxanthene]?
3',4'-dimethoxyspiro[1,3-dioxane-2,9'-thioxanthene] has a molecular weight of 330.41 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',4'-dimethoxyspiro[1,3-dioxane-2,9'-thioxanthene] is sourced from PubChem (CID 146302215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).