2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-4-amine

C11H13NO2S2 — CID 117172634

IUPAC2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-4-amine
SMILESCCSCC1=Cc2c(N)cccc2S1(=O)=O
InChIInChI=1S/C11H13NO2S2/c1-2-15-7-8-6-9-10(12)4-3-5-11(9)16(8,13)14/h3-6H,2,7,12H2,1H3
InChIKeyTVFRNPLHMKNUQF-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.15
Rot. Bonds3

About 2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-4-amine

2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-4-amine (PubChem CID 117172634) has the molecular formula C11H13NO2S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-4-amine
PubChem CID117172634
Molecular FormulaC11H13NO2S2
Molecular Weight255.36 g/mol
Exact Mass255.04
IUPAC Name2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-4-amine
SMILESCCSCC1=Cc2c(N)cccc2S1(=O)=O
InChIInChI=1S/C11H13NO2S2/c1-2-15-7-8-6-9-10(12)4-3-5-11(9)16(8,13)14/h3-6H,2,7,12H2,1H3
InChIKeyTVFRNPLHMKNUQF-UHFFFAOYSA-N
XLogP2.15
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-(ethylsulfanylmethyl)-1-benzothiophene 1,1-dioxide
CID 117172666
1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-amine
CID 117172637
2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-amine
CID 117176195
[2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-yl]methanamine
CID 117176086
1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-4-ol
CID 117172645
[2-(methylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-4-yl]methanamine
CID 117172472
1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-7-amine
CID 117183075
3-(ethylsulfanylmethyl)-1-benzothiophen-7-amine
CID 117181577
2-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanol
CID 117120170
2-[(4-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol
CID 117172586
[1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-4-yl]methanamine
CID 117172475
3-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
CID 117120218

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-4-amine?
The IUPAC name of 2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-4-amine (CID 117172634) is 2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-4-amine.
What is the SMILES notation for 2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-4-amine?
The canonical SMILES for 2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-4-amine is CCSCC1=Cc2c(N)cccc2S1(=O)=O.
What is the InChIKey of 2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-4-amine?
The InChIKey is TVFRNPLHMKNUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S2/c1-2-15-7-8-6-9-10(12)4-3-5-11(9)16(8,13)14/h3-6H,2,7,12H2,1H3.
What are the key properties of 2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-4-amine?
2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-4-amine has a molecular weight of 255.36 g/mol, XLogP of 2.15, 3 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-4-amine is sourced from PubChem (CID 117172634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).