5-methyl-1-oxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine

C12H17NOS — CID 83048876

IUPAC5-methyl-1-oxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine
SMILESCCCC1C(N)c2cc(C)ccc2S1=O
InChIInChI=1S/C12H17NOS/c1-3-4-11-12(13)9-7-8(2)5-6-10(9)15(11)14/h5-7,11-12H,3-4,13H2,1-2H3
InChIKeyORKPQNQEIGWPIS-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.28
Rot. Bonds2

About 5-methyl-1-oxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine

5-methyl-1-oxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 83048876) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 5-methyl-1-oxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound Name5-methyl-1-oxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID83048876
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name5-methyl-1-oxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine
SMILESCCCC1C(N)c2cc(C)ccc2S1=O
InChIInChI=1S/C12H17NOS/c1-3-4-11-12(13)9-7-8(2)5-6-10(9)15(11)14/h5-7,11-12H,3-4,13H2,1-2H3
InChIKeyORKPQNQEIGWPIS-UHFFFAOYSA-N
XLogP2.28
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-oxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of 5-methyl-1-oxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine (CID 83048876) is 5-methyl-1-oxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for 5-methyl-1-oxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for 5-methyl-1-oxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine is CCCC1C(N)c2cc(C)ccc2S1=O.
What is the InChIKey of 5-methyl-1-oxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is ORKPQNQEIGWPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-3-4-11-12(13)9-7-8(2)5-6-10(9)15(11)14/h5-7,11-12H,3-4,13H2,1-2H3.
What are the key properties of 5-methyl-1-oxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine?
5-methyl-1-oxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 223.34 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-oxo-2-propyl-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 83048876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).