2-(ethylsulfonylmethyl)-7-methyl-1-benzothiophene 1,1-dioxide

C12H14O4S2 — CID 117186399

IUPAC2-(ethylsulfonylmethyl)-7-methyl-1-benzothiophene 1,1-dioxide
SMILESCCS(=O)(=O)CC1=Cc2cccc(C)c2S1(=O)=O
InChIInChI=1S/C12H14O4S2/c1-3-17(13,14)8-11-7-10-6-4-5-9(2)12(10)18(11,15)16/h4-7H,3,8H2,1-2H3
InChIKeyARZAVBKTAMEEHY-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.56
Rot. Bonds3

About 2-(ethylsulfonylmethyl)-7-methyl-1-benzothiophene 1,1-dioxide

2-(ethylsulfonylmethyl)-7-methyl-1-benzothiophene 1,1-dioxide (PubChem CID 117186399) has the molecular formula C12H14O4S2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-(ethylsulfonylmethyl)-7-methyl-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name2-(ethylsulfonylmethyl)-7-methyl-1-benzothiophene 1,1-dioxide
PubChem CID117186399
Molecular FormulaC12H14O4S2
Molecular Weight286.37 g/mol
Exact Mass286.03
IUPAC Name2-(ethylsulfonylmethyl)-7-methyl-1-benzothiophene 1,1-dioxide
SMILESCCS(=O)(=O)CC1=Cc2cccc(C)c2S1(=O)=O
InChIInChI=1S/C12H14O4S2/c1-3-17(13,14)8-11-7-10-6-4-5-9(2)12(10)18(11,15)16/h4-7H,3,8H2,1-2H3
InChIKeyARZAVBKTAMEEHY-UHFFFAOYSA-N
XLogP1.56
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylmethyl)-7-methyl-1-benzothiophene 1,1-dioxide?
The IUPAC name of 2-(ethylsulfonylmethyl)-7-methyl-1-benzothiophene 1,1-dioxide (CID 117186399) is 2-(ethylsulfonylmethyl)-7-methyl-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 2-(ethylsulfonylmethyl)-7-methyl-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 2-(ethylsulfonylmethyl)-7-methyl-1-benzothiophene 1,1-dioxide is CCS(=O)(=O)CC1=Cc2cccc(C)c2S1(=O)=O.
What is the InChIKey of 2-(ethylsulfonylmethyl)-7-methyl-1-benzothiophene 1,1-dioxide?
The InChIKey is ARZAVBKTAMEEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S2/c1-3-17(13,14)8-11-7-10-6-4-5-9(2)12(10)18(11,15)16/h4-7H,3,8H2,1-2H3.
What are the key properties of 2-(ethylsulfonylmethyl)-7-methyl-1-benzothiophene 1,1-dioxide?
2-(ethylsulfonylmethyl)-7-methyl-1-benzothiophene 1,1-dioxide has a molecular weight of 286.37 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylmethyl)-7-methyl-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117186399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).