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

C9H10O4S — CID 70581515

IUPAC3-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
SMILESCS(=O)(=O)C1COc2ccccc2O1
InChIInChI=1S/C9H10O4S/c1-14(10,11)9-6-12-7-4-2-3-5-8(7)13-9/h2-5,9H,6H2,1H3
InChIKeyRWCAXMZFOUXOPL-UHFFFAOYSA-N
MW214.24 g/mol
LogP0.83
Rot. Bonds1

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

3-methylsulfonyl-2,3-dihydro-1,4-benzodioxine (PubChem CID 70581515) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is 3-methylsulfonyl-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name3-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
PubChem CID70581515
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name3-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
SMILESCS(=O)(=O)C1COc2ccccc2O1
InChIInChI=1S/C9H10O4S/c1-14(10,11)9-6-12-7-4-2-3-5-8(7)13-9/h2-5,9H,6H2,1H3
InChIKeyRWCAXMZFOUXOPL-UHFFFAOYSA-N
XLogP0.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-methyl-2,3-dihydro-1,4-benzodioxin-3-amine
CID 94841715
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride
CID 98488242
(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95989083
(3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 12736709
ethane;(3S)-3-[(sulfamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
CID 91396275
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(methylsulfamoyl)ethanamine
CID 70950703
N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]benzenesulfonamide
CID 778794
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl] acetate
CID 129391816
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 94081997
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-methylsulfonylpropanamide
CID 51080559

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 3-methylsulfonyl-2,3-dihydro-1,4-benzodioxine (CID 70581515) is 3-methylsulfonyl-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 3-methylsulfonyl-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 3-methylsulfonyl-2,3-dihydro-1,4-benzodioxine is CS(=O)(=O)C1COc2ccccc2O1.
What is the InChIKey of 3-methylsulfonyl-2,3-dihydro-1,4-benzodioxine?
The InChIKey is RWCAXMZFOUXOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-14(10,11)9-6-12-7-4-2-3-5-8(7)13-9/h2-5,9H,6H2,1H3.
What are the key properties of 3-methylsulfonyl-2,3-dihydro-1,4-benzodioxine?
3-methylsulfonyl-2,3-dihydro-1,4-benzodioxine has a molecular weight of 214.24 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 70581515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).