1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol

C12H16O5S — CID 113422307

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol
SMILESCC(C(O)c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C12H16O5S/c1-8(18(2,14)15)12(13)9-3-4-10-11(7-9)17-6-5-16-10/h3-4,7-8,12-13H,5-6H2,1-2H3
InChIKeySVLCGYCZGVVADR-UHFFFAOYSA-N
MW272.32 g/mol
LogP0.92
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol (PubChem CID 113422307) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol
PubChem CID113422307
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol
SMILESCC(C(O)c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C12H16O5S/c1-8(18(2,14)15)12(13)9-3-4-10-11(7-9)17-6-5-16-10/h3-4,7-8,12-13H,5-6H2,1-2H3
InChIKeySVLCGYCZGVVADR-UHFFFAOYSA-N
XLogP0.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethanol
CID 55110743
(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol
CID 122470622
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)propan-1-ol
CID 82313565
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroxypropanamide
CID 171868354
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-4-ylpropan-1-ol
CID 66461480
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]methanesulfonamide
CID 110371412
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)propan-1-ol
CID 82313558
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(prop-2-enylamino)propan-1-ol
CID 82313568
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-ol
CID 82077632

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol (CID 113422307) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol is CC(C(O)c1ccc2c(c1)OCCO2)S(C)(=O)=O.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol?
The InChIKey is SVLCGYCZGVVADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-8(18(2,14)15)12(13)9-3-4-10-11(7-9)17-6-5-16-10/h3-4,7-8,12-13H,5-6H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol has a molecular weight of 272.32 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol is sourced from PubChem (CID 113422307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).