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

C14H21NO2S — CID 83985595

IUPAC1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylbutan-1-amine
SMILESCCCC(N)c1cc2c(s1)CCCC21OCCO1
InChIInChI=1S/C14H21NO2S/c1-2-4-11(15)13-9-10-12(18-13)5-3-6-14(10)16-7-8-17-14/h9,11H,2-8,15H2,1H3
InChIKeyKSZCOZHHUZDRJL-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.08
Rot. Bonds3

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

1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylbutan-1-amine (PubChem CID 83985595) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylbutan-1-amine.

Molecular Properties

Compound Name1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylbutan-1-amine
PubChem CID83985595
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylbutan-1-amine
SMILESCCCC(N)c1cc2c(s1)CCCC21OCCO1
InChIInChI=1S/C14H21NO2S/c1-2-4-11(15)13-9-10-12(18-13)5-3-6-14(10)16-7-8-17-14/h9,11H,2-8,15H2,1H3
InChIKeyKSZCOZHHUZDRJL-UHFFFAOYSA-N
XLogP3.08
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.08
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'-ylbutan-1-amine?
The IUPAC name of 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylbutan-1-amine (CID 83985595) is 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylbutan-1-amine.
What is the SMILES notation for 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylbutan-1-amine?
The canonical SMILES for 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylbutan-1-amine is CCCC(N)c1cc2c(s1)CCCC21OCCO1.
What is the InChIKey of 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylbutan-1-amine?
The InChIKey is KSZCOZHHUZDRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-2-4-11(15)13-9-10-12(18-13)5-3-6-14(10)16-7-8-17-14/h9,11H,2-8,15H2,1H3.
What are the key properties of 1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylbutan-1-amine?
1-spiro[1,3-dioxolane-2,4'-6,7-dihydro-5H-1-benzothiophene]-2'-ylbutan-1-amine has a molecular weight of 267.39 g/mol, XLogP of 3.08, 3 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'-ylbutan-1-amine is sourced from PubChem (CID 83985595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).