1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propan-2-amine

C12H15NO2S — CID 117120144

IUPAC1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propan-2-amine
SMILESCc1cccc2c1C=C(CC(C)N)S2(=O)=O
InChIInChI=1S/C12H15NO2S/c1-8-4-3-5-12-11(8)7-10(6-9(2)13)16(12,14)15/h3-5,7,9H,6,13H2,1-2H3
InChIKeyRCXRJKITMXUVRS-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.86
Rot. Bonds2

About 1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propan-2-amine

1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propan-2-amine (PubChem CID 117120144) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propan-2-amine.

Molecular Properties

Compound Name1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propan-2-amine
PubChem CID117120144
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propan-2-amine
SMILESCc1cccc2c1C=C(CC(C)N)S2(=O)=O
InChIInChI=1S/C12H15NO2S/c1-8-4-3-5-12-11(8)7-10(6-9(2)13)16(12,14)15/h3-5,7,9H,6,13H2,1-2H3
InChIKeyRCXRJKITMXUVRS-UHFFFAOYSA-N
XLogP1.86
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
CID 117120154
N-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)methanamine
CID 117184731
N-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)ethanamine
CID 117194328
1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine
CID 117172637
2-hydroxy-2-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)acetic acid
CID 115071920
(2R)-1-(2,6-dimethylphenyl)propan-2-amine;hydrochloride
CID 175702028
1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-ol
CID 117172645
1-(1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine
CID 117194304
2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-4-amine
CID 117172634
1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-4-carboxylic acid
CID 117172694
2-[(2R)-2-aminopropyl]-6-methylaniline
CID 130618077
[2-(methylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-4-yl]methanamine
CID 117172472

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propan-2-amine?
The IUPAC name of 1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propan-2-amine (CID 117120144) is 1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propan-2-amine.
What is the SMILES notation for 1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propan-2-amine?
The canonical SMILES for 1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propan-2-amine is Cc1cccc2c1C=C(CC(C)N)S2(=O)=O.
What is the InChIKey of 1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propan-2-amine?
The InChIKey is RCXRJKITMXUVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-8-4-3-5-12-11(8)7-10(6-9(2)13)16(12,14)15/h3-5,7,9H,6,13H2,1-2H3.
What are the key properties of 1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propan-2-amine?
1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propan-2-amine has a molecular weight of 237.32 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propan-2-amine is sourced from PubChem (CID 117120144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).