3-ethyl-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxine

C11H14O4S — CID 118028314

IUPAC3-ethyl-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
SMILESCCC1COc2ccc(S(C)(=O)=O)cc2O1
InChIInChI=1S/C11H14O4S/c1-3-8-7-14-10-5-4-9(16(2,12)13)6-11(10)15-8/h4-6,8H,3,7H2,1-2H3
InChIKeyQIZABQSUSXAMFS-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.64
Rot. Bonds2

About 3-ethyl-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxine

3-ethyl-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxine (PubChem CID 118028314) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-ethyl-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name3-ethyl-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
PubChem CID118028314
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name3-ethyl-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
SMILESCCC1COc2ccc(S(C)(=O)=O)cc2O1
InChIInChI=1S/C11H14O4S/c1-3-8-7-14-10-5-4-9(16(2,12)13)6-11(10)15-8/h4-6,8H,3,7H2,1-2H3
InChIKeyQIZABQSUSXAMFS-UHFFFAOYSA-N
XLogP1.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-[(3S)-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 66900146
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
6-bromo-2-ethyl-2,3-dihydro-1,4-benzodioxine
CID 123581940
(6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-3-yl) 4-bromo-2-methylbenzenesulfonate
CID 90273355
2-[(3R)-6-(benzenesulfonyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-methylethanamine
CID 59710916
2-ethyl-7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine
CID 160872300
N-methyl-N-[[(2S)-7-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]ethanamine
CID 129384674
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride
CID 98488242
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylsulfonyl-N-propylbenzamide
CID 47004602
(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate
CID 23284889
[(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 54071671
2-ethyl-4-hydroxy-3,4-dihydro-2H-chromene-7-sulfonic acid
CID 129115211

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 3-ethyl-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxine (CID 118028314) is 3-ethyl-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 3-ethyl-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 3-ethyl-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxine is CCC1COc2ccc(S(C)(=O)=O)cc2O1.
What is the InChIKey of 3-ethyl-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxine?
The InChIKey is QIZABQSUSXAMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-3-8-7-14-10-5-4-9(16(2,12)13)6-11(10)15-8/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 3-ethyl-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxine?
3-ethyl-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxine has a molecular weight of 242.30 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methylsulfonyl-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 118028314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).