N-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine

C12H15NO2S — CID 117184485

IUPACN-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine
SMILESCCNCC1=CS(=O)(=O)c2cccc(C)c21
InChIInChI=1S/C12H15NO2S/c1-3-13-7-10-8-16(14,15)11-6-4-5-9(2)12(10)11/h4-6,8,13H,3,7H2,1-2H3
InChIKeyKFLKUGSVFZURPS-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.73
Rot. Bonds3

About N-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine

N-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine (PubChem CID 117184485) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is N-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine
PubChem CID117184485
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC NameN-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine
SMILESCCNCC1=CS(=O)(=O)c2cccc(C)c21
InChIInChI=1S/C12H15NO2S/c1-3-13-7-10-8-16(14,15)11-6-4-5-9(2)12(10)11/h4-6,8,13H,3,7H2,1-2H3
InChIKeyKFLKUGSVFZURPS-UHFFFAOYSA-N
XLogP1.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
CID 117119387
4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide
CID 117184468
1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)ethanol
CID 117119383
1-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]-N-methylmethanamine
CID 117194661
[4-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methanol
CID 117170557
3-[2-(methylamino)propyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117194969
4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
CID 117170717
4-chloro-3-(ethylsulfonylmethyl)-1-benzothiophene 1,1-dioxide
CID 117170629
3-propyl-1-benzothiophene 1,1-dioxide
CID 126543677
3-[(cyclopentylamino)methyl]-1,1-dioxo-1-benzothiophene-4-carboxylic acid
CID 117170743
[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]methanamine
CID 117119357
2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
CID 117119437

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine (CID 117184485) is N-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine is CCNCC1=CS(=O)(=O)c2cccc(C)c21.
What is the InChIKey of N-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine?
The InChIKey is KFLKUGSVFZURPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-3-13-7-10-8-16(14,15)11-6-4-5-9(2)12(10)11/h4-6,8,13H,3,7H2,1-2H3.
What are the key properties of N-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine?
N-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine has a molecular weight of 237.32 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 117184485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).