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

C12H17NO2S — CID 83985593

IUPAC1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanamine
SMILESCC(N)c1cc2c(s1)CCCC21OCCO1
InChIInChI=1S/C12H17NO2S/c1-8(13)11-7-9-10(16-11)3-2-4-12(9)14-5-6-15-12/h7-8H,2-6,13H2,1H3
InChIKeyVLQQXVDKXTVUAC-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.30
Rot. Bonds1

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

1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanamine (PubChem CID 83985593) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanamine.

Molecular Properties

Compound Name1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanamine
PubChem CID83985593
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanamine
SMILESCC(N)c1cc2c(s1)CCCC21OCCO1
InChIInChI=1S/C12H17NO2S/c1-8(13)11-7-9-10(16-11)3-2-4-12(9)14-5-6-15-12/h7-8H,2-6,13H2,1H3
InChIKeyVLQQXVDKXTVUAC-UHFFFAOYSA-N
XLogP2.30
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanamine?
The IUPAC name of 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanamine (CID 83985593) is 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanamine.
What is the SMILES notation for 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanamine?
The canonical SMILES for 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanamine is CC(N)c1cc2c(s1)CCCC21OCCO1.
What is the InChIKey of 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanamine?
The InChIKey is VLQQXVDKXTVUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-8(13)11-7-9-10(16-11)3-2-4-12(9)14-5-6-15-12/h7-8H,2-6,13H2,1H3.
What are the key properties of 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanamine?
1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanamine has a molecular weight of 239.34 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethanamine is sourced from PubChem (CID 83985593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).