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

C13H19NO2S — CID 83985594

IUPAC1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropan-1-amine
SMILESCCC(N)c1cc2c(s1)CCCC21OCCO1
InChIInChI=1S/C13H19NO2S/c1-2-10(14)12-8-9-11(17-12)4-3-5-13(9)15-6-7-16-13/h8,10H,2-7,14H2,1H3
InChIKeyYMYCFBPWPWVQPC-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.69
Rot. Bonds2

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

1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropan-1-amine (PubChem CID 83985594) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropan-1-amine.

Molecular Properties

Compound Name1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropan-1-amine
PubChem CID83985594
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropan-1-amine
SMILESCCC(N)c1cc2c(s1)CCCC21OCCO1
InChIInChI=1S/C13H19NO2S/c1-2-10(14)12-8-9-11(17-12)4-3-5-13(9)15-6-7-16-13/h8,10H,2-7,14H2,1H3
InChIKeyYMYCFBPWPWVQPC-UHFFFAOYSA-N
XLogP2.69
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 83985615
2,2,2-trifluoro-N-(2-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylethyl)ethanamine
CID 83985616
2,2,2-trifluoro-N-(spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylmethyl)ethanamine
CID 83985617
4-[5-(1,3-Dioxolan-2-yl)-4-methyl-2-thienyl]-butanamine
CID 12926520
[5-(1,3-Dioxolan-2-yl)-2-methylthiophen-3-yl]methanamine
CID 138747336
2-Amino-2-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
CID 83985483
1-(4-Methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 83985484
1-(4-Methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine
CID 83985485
1-(4-Methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine
CID 83985486
(4-Methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 83985487
1-(4-Methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-amine
CID 83985498
1-(4-Methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-2-amine
CID 83985499

Frequently Asked Questions

What is the IUPAC name of 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropan-1-amine?
The IUPAC name of 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropan-1-amine (CID 83985594) is 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropan-1-amine.
What is the SMILES notation for 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropan-1-amine?
The canonical SMILES for 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropan-1-amine is CCC(N)c1cc2c(s1)CCCC21OCCO1.
What is the InChIKey of 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropan-1-amine?
The InChIKey is YMYCFBPWPWVQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-10(14)12-8-9-11(17-12)4-3-5-13(9)15-6-7-16-13/h8,10H,2-7,14H2,1H3.
What are the key properties of 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropan-1-amine?
1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylpropan-1-amine has a molecular weight of 253.37 g/mol, XLogP of 2.69, 2 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'-ylpropan-1-amine is sourced from PubChem (CID 83985594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).