2-amino-1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)ethanol

C10H13NO5S — CID 117401516

IUPAC2-amino-1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)ethanol
SMILESCS(=O)(=O)c1cc2c(cc1C(O)CN)OCO2
InChIInChI=1S/C10H13NO5S/c1-17(13,14)10-3-9-8(15-5-16-9)2-6(10)7(12)4-11/h2-3,7,12H,4-5,11H2,1H3
InChIKeyYUAUYPMAUAAWOI-UHFFFAOYSA-N
MW259.28 g/mol
LogP-0.19
Rot. Bonds3

About 2-amino-1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)ethanol

2-amino-1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)ethanol (PubChem CID 117401516) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-amino-1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)ethanol.

Molecular Properties

Compound Name2-amino-1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)ethanol
PubChem CID117401516
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name2-amino-1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)ethanol
SMILESCS(=O)(=O)c1cc2c(cc1C(O)CN)OCO2
InChIInChI=1S/C10H13NO5S/c1-17(13,14)10-3-9-8(15-5-16-9)2-6(10)7(12)4-11/h2-3,7,12H,4-5,11H2,1H3
InChIKeyYUAUYPMAUAAWOI-UHFFFAOYSA-N
XLogP-0.19
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-1-(6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 117435638
3-(6-methylsulfonyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117433317
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913
1-[1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine
CID 117455503
1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol
CID 116942599
2-(6-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 117399289
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol
CID 117391092
1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 83988194
3-amino-2-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]propanoic acid
CID 117401121
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanol
CID 84690463
cycloheptyl-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol
CID 11269651
1-(6-chloro-1,3-benzodioxol-5-yl)butan-1-ol
CID 83988195

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)ethanol?
The IUPAC name of 2-amino-1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)ethanol (CID 117401516) is 2-amino-1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)ethanol.
What is the SMILES notation for 2-amino-1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)ethanol?
The canonical SMILES for 2-amino-1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)ethanol is CS(=O)(=O)c1cc2c(cc1C(O)CN)OCO2.
What is the InChIKey of 2-amino-1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)ethanol?
The InChIKey is YUAUYPMAUAAWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-17(13,14)10-3-9-8(15-5-16-9)2-6(10)7(12)4-11/h2-3,7,12H,4-5,11H2,1H3.
What are the key properties of 2-amino-1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)ethanol?
2-amino-1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)ethanol has a molecular weight of 259.28 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)ethanol is sourced from PubChem (CID 117401516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).