3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)propan-1-amine

C12H17NO2S — CID 117204155

IUPAC3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)propan-1-amine
SMILESCC1CS(=O)(=O)c2c(CCCN)cccc21
InChIInChI=1S/C12H17NO2S/c1-9-8-16(14,15)12-10(5-3-7-13)4-2-6-11(9)12/h2,4,6,9H,3,5,7-8,13H2,1H3
InChIKeyOHZLJAORKURSNL-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.47
Rot. Bonds3

About 3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)propan-1-amine

3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)propan-1-amine (PubChem CID 117204155) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)propan-1-amine.

Molecular Properties

Compound Name3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)propan-1-amine
PubChem CID117204155
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)propan-1-amine
SMILESCC1CS(=O)(=O)c2c(CCCN)cccc21
InChIInChI=1S/C12H17NO2S/c1-9-8-16(14,15)12-10(5-3-7-13)4-2-6-11(9)12/h2,4,6,9H,3,5,7-8,13H2,1H3
InChIKeyOHZLJAORKURSNL-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)propan-1-amine
CID 117203801
3-[2-(4-methylcyclohexyl)phenyl]propan-1-amine
CID 117335183
3-(2-chloro-3-methylphenyl)propan-1-amine
CID 83696792
3-[2-(thian-4-yl)phenyl]propan-1-amine
CID 117343756
2-(3-methyl-2,3-dihydro-1-benzothiophen-7-yl)ethanamine
CID 117204133
3-(2-fluoro-3-methylphenyl)propan-1-amine
CID 70348406
2-(3-aminopropyl)-6-(fluoromethyl)phenol
CID 84659153
3-[2-(3-aminopropyl)phenyl]cyclohexan-1-one
CID 115038495
3,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-4-one
CID 60892207
[2-(3-aminopropyl)phenyl]phosphonic acid
CID 54396529
(4S)-4-methyl-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide
CID 134963054
4-(2-methyl-2,3-dihydro-1-benzothiophen-7-yl)butan-1-amine
CID 117317136

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)propan-1-amine?
The IUPAC name of 3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)propan-1-amine (CID 117204155) is 3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)propan-1-amine.
What is the SMILES notation for 3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)propan-1-amine?
The canonical SMILES for 3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)propan-1-amine is CC1CS(=O)(=O)c2c(CCCN)cccc21.
What is the InChIKey of 3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)propan-1-amine?
The InChIKey is OHZLJAORKURSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-8-16(14,15)12-10(5-3-7-13)4-2-6-11(9)12/h2,4,6,9H,3,5,7-8,13H2,1H3.
What are the key properties of 3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)propan-1-amine?
3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)propan-1-amine has a molecular weight of 239.34 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-7-yl)propan-1-amine is sourced from PubChem (CID 117204155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).