[2-(ethoxymethyl)-1,1-dioxo-1-benzothiophen-6-yl]methanamine

C12H15NO3S — CID 117179510

IUPAC[2-(ethoxymethyl)-1,1-dioxo-1-benzothiophen-6-yl]methanamine
SMILESCCOCC1=Cc2ccc(CN)cc2S1(=O)=O
InChIInChI=1S/C12H15NO3S/c1-2-16-8-11-6-10-4-3-9(7-13)5-12(10)17(11,14)15/h3-6H,2,7-8,13H2,1H3
InChIKeyKSEWSTIFWXZLPE-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.31
Rot. Bonds4

About [2-(ethoxymethyl)-1,1-dioxo-1-benzothiophen-6-yl]methanamine

[2-(ethoxymethyl)-1,1-dioxo-1-benzothiophen-6-yl]methanamine (PubChem CID 117179510) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is [2-(ethoxymethyl)-1,1-dioxo-1-benzothiophen-6-yl]methanamine.

Molecular Properties

Compound Name[2-(ethoxymethyl)-1,1-dioxo-1-benzothiophen-6-yl]methanamine
PubChem CID117179510
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name[2-(ethoxymethyl)-1,1-dioxo-1-benzothiophen-6-yl]methanamine
SMILESCCOCC1=Cc2ccc(CN)cc2S1(=O)=O
InChIInChI=1S/C12H15NO3S/c1-2-16-8-11-6-10-4-3-9(7-13)5-12(10)17(11,14)15/h3-6H,2,7-8,13H2,1H3
InChIKeyKSEWSTIFWXZLPE-UHFFFAOYSA-N
XLogP1.31
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methanethiol
CID 117179516
2-(ethoxymethyl)-5-methyl-1-benzothiophene 1,1-dioxide
CID 117185305
[2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine
CID 117176086
7-chloro-2-(ethoxymethyl)-1-benzothiophene 1,1-dioxide
CID 117183095
1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-6-amine
CID 117179568
[1,1-dioxo-2-(piperazin-1-ylmethyl)-1-benzothiophen-5-yl]methanamine
CID 117176065
2-[(6-amino-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol
CID 117179578
[2-(ethoxymethyl)-1-benzothiophen-6-yl]methanamine
CID 117179712
[4-(ethoxymethoxy)-3-methoxyphenyl]methanamine
CID 65364711
[2-(ethoxymethyl)-1-propan-2-ylbenzimidazol-5-yl]methanamine
CID 65038230
[3-(ethoxymethyl)-1-propan-2-ylindol-6-yl]methanamine
CID 117178798
2-(2-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol
CID 117121394

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxymethyl)-1,1-dioxo-1-benzothiophen-6-yl]methanamine?
The IUPAC name of [2-(ethoxymethyl)-1,1-dioxo-1-benzothiophen-6-yl]methanamine (CID 117179510) is [2-(ethoxymethyl)-1,1-dioxo-1-benzothiophen-6-yl]methanamine.
What is the SMILES notation for [2-(ethoxymethyl)-1,1-dioxo-1-benzothiophen-6-yl]methanamine?
The canonical SMILES for [2-(ethoxymethyl)-1,1-dioxo-1-benzothiophen-6-yl]methanamine is CCOCC1=Cc2ccc(CN)cc2S1(=O)=O.
What is the InChIKey of [2-(ethoxymethyl)-1,1-dioxo-1-benzothiophen-6-yl]methanamine?
The InChIKey is KSEWSTIFWXZLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-2-16-8-11-6-10-4-3-9(7-13)5-12(10)17(11,14)15/h3-6H,2,7-8,13H2,1H3.
What are the key properties of [2-(ethoxymethyl)-1,1-dioxo-1-benzothiophen-6-yl]methanamine?
[2-(ethoxymethyl)-1,1-dioxo-1-benzothiophen-6-yl]methanamine has a molecular weight of 253.32 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxymethyl)-1,1-dioxo-1-benzothiophen-6-yl]methanamine is sourced from PubChem (CID 117179510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).