2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylpropan-1-amine

C13H17NS — CID 83910389

IUPAC2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylpropan-1-amine
SMILESCC(CN)C1c2ccccc2SC12CC2
InChIInChI=1S/C13H17NS/c1-9(8-14)12-10-4-2-3-5-11(10)15-13(12)6-7-13/h2-5,9,12H,6-8,14H2,1H3
InChIKeyMJYMWXFZVDGWJX-UHFFFAOYSA-N
MW219.35 g/mol
LogP3.00
Rot. Bonds2

About 2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylpropan-1-amine

2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylpropan-1-amine (PubChem CID 83910389) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylpropan-1-amine.

Molecular Properties

Compound Name2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylpropan-1-amine
PubChem CID83910389
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylpropan-1-amine
SMILESCC(CN)C1c2ccccc2SC12CC2
InChIInChI=1S/C13H17NS/c1-9(8-14)12-10-4-2-3-5-11(10)15-13(12)6-7-13/h2-5,9,12H,6-8,14H2,1H3
InChIKeyMJYMWXFZVDGWJX-UHFFFAOYSA-N
XLogP3.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylpropan-1-amine?
The IUPAC name of 2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylpropan-1-amine (CID 83910389) is 2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylpropan-1-amine.
What is the SMILES notation for 2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylpropan-1-amine?
The canonical SMILES for 2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylpropan-1-amine is CC(CN)C1c2ccccc2SC12CC2.
What is the InChIKey of 2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylpropan-1-amine?
The InChIKey is MJYMWXFZVDGWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c1-9(8-14)12-10-4-2-3-5-11(10)15-13(12)6-7-13/h2-5,9,12H,6-8,14H2,1H3.
What are the key properties of 2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylpropan-1-amine?
2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylpropan-1-amine has a molecular weight of 219.35 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-spiro[3H-1-benzothiophene-2,1'-cyclopropane]-3-ylpropan-1-amine is sourced from PubChem (CID 83910389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).