2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-amine

C11H13NO2S2 — CID 117176195

IUPAC2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-amine
SMILESCCSCC1=Cc2cc(N)ccc2S1(=O)=O
InChIInChI=1S/C11H13NO2S2/c1-2-15-7-10-6-8-5-9(12)3-4-11(8)16(10,13)14/h3-6H,2,7,12H2,1H3
InChIKeyXKSZJMCELZUYBX-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.15
Rot. Bonds3

About 2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-amine

2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-amine (PubChem CID 117176195) 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-5-amine.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-amine
PubChem CID117176195
Molecular FormulaC11H13NO2S2
Molecular Weight255.36 g/mol
Exact Mass255.04
IUPAC Name2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-amine
SMILESCCSCC1=Cc2cc(N)ccc2S1(=O)=O
InChIInChI=1S/C11H13NO2S2/c1-2-15-7-10-6-8-5-9(12)3-4-11(8)16(10,13)14/h3-6H,2,7,12H2,1H3
InChIKeyXKSZJMCELZUYBX-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

2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-4-amine
CID 117172634
4-bromo-2-(ethylsulfanylmethyl)-1-benzothiophene 1,1-dioxide
CID 117172666
2-(2-aminoethyl)-1,1-dioxo-1-benzothiophen-5-ol
CID 117121394
(5-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanol
CID 117121311
2-(ethoxymethyl)-5-methyl-1-benzothiophene 1,1-dioxide
CID 117185305
2-(ethylsulfanylmethyl)-1-benzothiophen-5-amine
CID 117176418
2-[(6-amino-1,1-dioxo-1-benzothiophen-2-yl)methoxy]phenol
CID 117179578
1,1-dioxo-2-(phenoxymethyl)-1-benzothiophen-6-amine
CID 117179568
3-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
CID 117121401
5-amino-2-(2-ethylsulfanylethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 113473553
1,1-dioxo-2-(propan-2-ylsulfanylmethyl)-1-benzothiophen-7-amine
CID 117183075
3-(ethylsulfanylmethyl)-1-methylindol-6-amine
CID 117178607

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-amine?
The IUPAC name of 2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-amine (CID 117176195) is 2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-amine.
What is the SMILES notation for 2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-amine?
The canonical SMILES for 2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-amine is CCSCC1=Cc2cc(N)ccc2S1(=O)=O.
What is the InChIKey of 2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-amine?
The InChIKey is XKSZJMCELZUYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S2/c1-2-15-7-10-6-8-5-9(12)3-4-11(8)16(10,13)14/h3-6H,2,7,12H2,1H3.
What are the key properties of 2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-amine?
2-(ethylsulfanylmethyl)-1,1-dioxo-1-benzothiophen-5-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-5-amine is sourced from PubChem (CID 117176195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).