[2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine

C12H15NO2S2 — CID 117176086

IUPAC[2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine
SMILESCCSCC1=Cc2cc(CN)ccc2S1(=O)=O
InChIInChI=1S/C12H15NO2S2/c1-2-16-8-11-6-10-5-9(7-13)3-4-12(10)17(11,14)15/h3-6H,2,7-8,13H2,1H3
InChIKeyNYRZMRBGHFGLHY-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.03
Rot. Bonds4

About [2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine

[2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine (PubChem CID 117176086) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is [2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine.

Molecular Properties

Compound Name[2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine
PubChem CID117176086
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Name[2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine
SMILESCCSCC1=Cc2cc(CN)ccc2S1(=O)=O
InChIInChI=1S/C12H15NO2S2/c1-2-16-8-11-6-10-5-9(7-13)3-4-12(10)17(11,14)15/h3-6H,2,7-8,13H2,1H3
InChIKeyNYRZMRBGHFGLHY-UHFFFAOYSA-N
XLogP2.03
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-amine
CID 117176195
[1,1-dioxo-2-(piperazin-1-ylmethyl)-1-benzothiophen-5-yl]methanamine
CID 117176065
[2-(ethoxymethyl)-1,1-dioxo-1-benzothiophen-6-yl]methanamine
CID 117179510
[6-(aminomethyl)-1,1-dioxo-1-benzothiophen-2-yl]methanethiol
CID 117179516
2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-4-amine
CID 117172634
[1,1-dioxo-2-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-yl]methanamine
CID 117179495
1-(5-bromo-1,1-dioxo-1-benzothiophen-2-yl)-N-methylmethanamine
CID 117176113
[2-(ethylsulfanylmethyl)-1-benzofuran-5-yl]methanamine
CID 117175838
[2-(ethylsulfanylmethyl)-1-methylindol-5-yl]methanamine
CID 117176571
[3-(aminomethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine
CID 117174404
6-(aminomethyl)-2-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 12921368
(3-bromo-4-ethylsulfanylphenyl)methanamine
CID 82810180

Frequently Asked Questions

What is the IUPAC name of [2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine?
The IUPAC name of [2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine (CID 117176086) is [2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine.
What is the SMILES notation for [2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine?
The canonical SMILES for [2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine is CCSCC1=Cc2cc(CN)ccc2S1(=O)=O.
What is the InChIKey of [2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine?
The InChIKey is NYRZMRBGHFGLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-2-16-8-11-6-10-5-9(7-13)3-4-12(10)17(11,14)15/h3-6H,2,7-8,13H2,1H3.
What are the key properties of [2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine?
[2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine has a molecular weight of 269.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine is sourced from PubChem (CID 117176086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).