3-(ethylsulfonylmethyl)-2,2-dimethyl-3H-1-benzofuran

C13H18O3S — CID 162415182

IUPAC3-(ethylsulfonylmethyl)-2,2-dimethyl-3H-1-benzofuran
SMILESCCS(=O)(=O)CC1c2ccccc2OC1(C)C
InChIInChI=1S/C13H18O3S/c1-4-17(14,15)9-11-10-7-5-6-8-12(10)16-13(11,2)3/h5-8,11H,4,9H2,1-3H3
InChIKeyOBGGEDNHRUGBGN-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.38
Rot. Bonds3

About 3-(ethylsulfonylmethyl)-2,2-dimethyl-3H-1-benzofuran

3-(ethylsulfonylmethyl)-2,2-dimethyl-3H-1-benzofuran (PubChem CID 162415182) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-(ethylsulfonylmethyl)-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name3-(ethylsulfonylmethyl)-2,2-dimethyl-3H-1-benzofuran
PubChem CID162415182
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name3-(ethylsulfonylmethyl)-2,2-dimethyl-3H-1-benzofuran
SMILESCCS(=O)(=O)CC1c2ccccc2OC1(C)C
InChIInChI=1S/C13H18O3S/c1-4-17(14,15)9-11-10-7-5-6-8-12(10)16-13(11,2)3/h5-8,11H,4,9H2,1-3H3
InChIKeyOBGGEDNHRUGBGN-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfonylmethyl)-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 3-(ethylsulfonylmethyl)-2,2-dimethyl-3H-1-benzofuran (CID 162415182) is 3-(ethylsulfonylmethyl)-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 3-(ethylsulfonylmethyl)-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 3-(ethylsulfonylmethyl)-2,2-dimethyl-3H-1-benzofuran is CCS(=O)(=O)CC1c2ccccc2OC1(C)C.
What is the InChIKey of 3-(ethylsulfonylmethyl)-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is OBGGEDNHRUGBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-4-17(14,15)9-11-10-7-5-6-8-12(10)16-13(11,2)3/h5-8,11H,4,9H2,1-3H3.
What are the key properties of 3-(ethylsulfonylmethyl)-2,2-dimethyl-3H-1-benzofuran?
3-(ethylsulfonylmethyl)-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 254.35 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfonylmethyl)-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 162415182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).