3-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-amine

C12H17NO2S — CID 117201791

IUPAC3-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-amine
SMILESCc1ccc2c(c1)C(CCCN)CS2(=O)=O
InChIInChI=1S/C12H17NO2S/c1-9-4-5-12-11(7-9)10(3-2-6-13)8-16(12,14)15/h4-5,7,10H,2-3,6,8,13H2,1H3
InChIKeyAFUXWEMMYNHQAE-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.60
Rot. Bonds3

About 3-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-amine

3-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-amine (PubChem CID 117201791) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-amine.

Molecular Properties

Compound Name3-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-amine
PubChem CID117201791
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-amine
SMILESCc1ccc2c(c1)C(CCCN)CS2(=O)=O
InChIInChI=1S/C12H17NO2S/c1-9-4-5-12-11(7-9)10(3-2-6-13)8-16(12,14)15/h4-5,7,10H,2-3,6,8,13H2,1H3
InChIKeyAFUXWEMMYNHQAE-UHFFFAOYSA-N
XLogP1.60
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-amine?
The IUPAC name of 3-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-amine (CID 117201791) is 3-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-amine.
What is the SMILES notation for 3-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-amine?
The canonical SMILES for 3-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-amine is Cc1ccc2c(c1)C(CCCN)CS2(=O)=O.
What is the InChIKey of 3-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-amine?
The InChIKey is AFUXWEMMYNHQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-4-5-12-11(7-9)10(3-2-6-13)8-16(12,14)15/h4-5,7,10H,2-3,6,8,13H2,1H3.
What are the key properties of 3-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-amine?
3-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-amine has a molecular weight of 239.34 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)propan-1-amine is sourced from PubChem (CID 117201791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).