1-amino-2-(4-ethylsulfinyl-2,5-dimethoxyphenyl)ethane-1,1-diol

C12H19NO5S — CID 171534528

IUPAC1-amino-2-(4-ethylsulfinyl-2,5-dimethoxyphenyl)ethane-1,1-diol
SMILESCCS(=O)c1cc(OC)c(CC(N)(O)O)cc1OC
InChIInChI=1S/C12H19NO5S/c1-4-19(16)11-6-9(17-2)8(5-10(11)18-3)7-12(13,14)15/h5-6,14-15H,4,7,13H2,1-3H3
InChIKeyBEJVOLUISZGJMZ-UHFFFAOYSA-N
MW289.35 g/mol
LogP-0.03
Rot. Bonds6

About 1-amino-2-(4-ethylsulfinyl-2,5-dimethoxyphenyl)ethane-1,1-diol

1-amino-2-(4-ethylsulfinyl-2,5-dimethoxyphenyl)ethane-1,1-diol (PubChem CID 171534528) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-amino-2-(4-ethylsulfinyl-2,5-dimethoxyphenyl)ethane-1,1-diol.

Molecular Properties

Compound Name1-amino-2-(4-ethylsulfinyl-2,5-dimethoxyphenyl)ethane-1,1-diol
PubChem CID171534528
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name1-amino-2-(4-ethylsulfinyl-2,5-dimethoxyphenyl)ethane-1,1-diol
SMILESCCS(=O)c1cc(OC)c(CC(N)(O)O)cc1OC
InChIInChI=1S/C12H19NO5S/c1-4-19(16)11-6-9(17-2)8(5-10(11)18-3)7-12(13,14)15/h5-6,14-15H,4,7,13H2,1-3H3
InChIKeyBEJVOLUISZGJMZ-UHFFFAOYSA-N
XLogP-0.03
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-(2,5-dimethoxy-4-propylsulfinylphenyl)ethane-1,1-diol
CID 171534569
1-amino-2-[4-(difluoromethylsulfinyl)-2,5-dimethoxyphenyl]ethane-1,1-diol
CID 171534496
1-amino-2-(4-bromo-2,5-dimethoxyphenyl)ethane-1,1-diol
CID 167477101
1-amino-2-(4-butylsulfonyl-2,5-dimethoxyphenyl)ethane-1,1-diol
CID 171534627
3-[4-(2-aminoethyl)-2,5-dimethoxyphenyl]sulfinylpropan-1-ol
CID 171534622
2-[(S)-ethylsulfinyl]-N-[(2,4,5-trimethoxyphenyl)methyl]benzamide
CID 11945350
1-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropan-2-amine
CID 117347568
3-methoxy-4-propylsulfinylaniline
CID 81194743
1-(2-methoxy-4,5-dimethylphenyl)-2-methylpropan-2-ol
CID 82126628
2,5-diethyl-4-methoxyphenol
CID 162375149
2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfinyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534504
4-butylsulfinyl-3-methoxyaniline
CID 81194261

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(4-ethylsulfinyl-2,5-dimethoxyphenyl)ethane-1,1-diol?
The IUPAC name of 1-amino-2-(4-ethylsulfinyl-2,5-dimethoxyphenyl)ethane-1,1-diol (CID 171534528) is 1-amino-2-(4-ethylsulfinyl-2,5-dimethoxyphenyl)ethane-1,1-diol.
What is the SMILES notation for 1-amino-2-(4-ethylsulfinyl-2,5-dimethoxyphenyl)ethane-1,1-diol?
The canonical SMILES for 1-amino-2-(4-ethylsulfinyl-2,5-dimethoxyphenyl)ethane-1,1-diol is CCS(=O)c1cc(OC)c(CC(N)(O)O)cc1OC.
What is the InChIKey of 1-amino-2-(4-ethylsulfinyl-2,5-dimethoxyphenyl)ethane-1,1-diol?
The InChIKey is BEJVOLUISZGJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-4-19(16)11-6-9(17-2)8(5-10(11)18-3)7-12(13,14)15/h5-6,14-15H,4,7,13H2,1-3H3.
What are the key properties of 1-amino-2-(4-ethylsulfinyl-2,5-dimethoxyphenyl)ethane-1,1-diol?
1-amino-2-(4-ethylsulfinyl-2,5-dimethoxyphenyl)ethane-1,1-diol has a molecular weight of 289.35 g/mol, XLogP of -0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(4-ethylsulfinyl-2,5-dimethoxyphenyl)ethane-1,1-diol is sourced from PubChem (CID 171534528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).