spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethanamine

C11H15NO2S — CID 83985596

IUPACspiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethanamine
SMILESNCc1cc2c(s1)CCCC21OCCO1
InChIInChI=1S/C11H15NO2S/c12-7-8-6-9-10(15-8)2-1-3-11(9)13-4-5-14-11/h6H,1-5,7,12H2
InChIKeyZQZCJLCUKDBBQO-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.74
Rot. Bonds1

About spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethanamine

spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethanamine (PubChem CID 83985596) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethanamine.

Molecular Properties

Compound Namespiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethanamine
PubChem CID83985596
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Namespiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethanamine
SMILESNCc1cc2c(s1)CCCC21OCCO1
InChIInChI=1S/C11H15NO2S/c12-7-8-6-9-10(15-8)2-1-3-11(9)13-4-5-14-11/h6H,1-5,7,12H2
InChIKeyZQZCJLCUKDBBQO-UHFFFAOYSA-N
XLogP1.74
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethanamine?
The IUPAC name of spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethanamine (CID 83985596) is spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethanamine.
What is the SMILES notation for spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethanamine?
The canonical SMILES for spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethanamine is NCc1cc2c(s1)CCCC21OCCO1.
What is the InChIKey of spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethanamine?
The InChIKey is ZQZCJLCUKDBBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c12-7-8-6-9-10(15-8)2-1-3-11(9)13-4-5-14-11/h6H,1-5,7,12H2.
What are the key properties of spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethanamine?
spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethanamine has a molecular weight of 225.31 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethanamine is sourced from PubChem (CID 83985596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).