1-amino-2-(2,5-dimethoxy-4-propylsulfinylphenyl)ethane-1,1-diol

C13H21NO5S — CID 171534569

IUPAC1-amino-2-(2,5-dimethoxy-4-propylsulfinylphenyl)ethane-1,1-diol
SMILESCCCS(=O)c1cc(OC)c(CC(N)(O)O)cc1OC
InChIInChI=1S/C13H21NO5S/c1-4-5-20(17)12-7-10(18-2)9(6-11(12)19-3)8-13(14,15)16/h6-7,15-16H,4-5,8,14H2,1-3H3
InChIKeyHIEMPGJUQHUBSZ-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.36
Rot. Bonds7

About 1-amino-2-(2,5-dimethoxy-4-propylsulfinylphenyl)ethane-1,1-diol

1-amino-2-(2,5-dimethoxy-4-propylsulfinylphenyl)ethane-1,1-diol (PubChem CID 171534569) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-amino-2-(2,5-dimethoxy-4-propylsulfinylphenyl)ethane-1,1-diol.

Molecular Properties

Compound Name1-amino-2-(2,5-dimethoxy-4-propylsulfinylphenyl)ethane-1,1-diol
PubChem CID171534569
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name1-amino-2-(2,5-dimethoxy-4-propylsulfinylphenyl)ethane-1,1-diol
SMILESCCCS(=O)c1cc(OC)c(CC(N)(O)O)cc1OC
InChIInChI=1S/C13H21NO5S/c1-4-5-20(17)12-7-10(18-2)9(6-11(12)19-3)8-13(14,15)16/h6-7,15-16H,4-5,8,14H2,1-3H3
InChIKeyHIEMPGJUQHUBSZ-UHFFFAOYSA-N
XLogP0.36
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.36
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-(4-ethylsulfinyl-2,5-dimethoxyphenyl)ethane-1,1-diol
CID 171534528
1-amino-2-[4-(difluoromethylsulfinyl)-2,5-dimethoxyphenyl]ethane-1,1-diol
CID 171534496
3-methoxy-4-propylsulfinylaniline
CID 81194743
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
4-butylsulfinyl-3-methoxyaniline
CID 81194261
3-methoxy-4-nonylsulfinylaniline
CID 81206546
3-methoxy-4-(3,3,3-trifluoropropylsulfinyl)aniline
CID 81207515
1-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropan-2-amine
CID 117347568
3-methoxy-4-[2-(trifluoromethoxy)ethylsulfinyl]aniline
CID 81206779
1-(2-methoxy-4,5-dimethylphenyl)-2-methylpropan-2-ol
CID 82126628

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(2,5-dimethoxy-4-propylsulfinylphenyl)ethane-1,1-diol?
The IUPAC name of 1-amino-2-(2,5-dimethoxy-4-propylsulfinylphenyl)ethane-1,1-diol (CID 171534569) is 1-amino-2-(2,5-dimethoxy-4-propylsulfinylphenyl)ethane-1,1-diol.
What is the SMILES notation for 1-amino-2-(2,5-dimethoxy-4-propylsulfinylphenyl)ethane-1,1-diol?
The canonical SMILES for 1-amino-2-(2,5-dimethoxy-4-propylsulfinylphenyl)ethane-1,1-diol is CCCS(=O)c1cc(OC)c(CC(N)(O)O)cc1OC.
What is the InChIKey of 1-amino-2-(2,5-dimethoxy-4-propylsulfinylphenyl)ethane-1,1-diol?
The InChIKey is HIEMPGJUQHUBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-4-5-20(17)12-7-10(18-2)9(6-11(12)19-3)8-13(14,15)16/h6-7,15-16H,4-5,8,14H2,1-3H3.
What are the key properties of 1-amino-2-(2,5-dimethoxy-4-propylsulfinylphenyl)ethane-1,1-diol?
1-amino-2-(2,5-dimethoxy-4-propylsulfinylphenyl)ethane-1,1-diol has a molecular weight of 303.38 g/mol, XLogP of 0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(2,5-dimethoxy-4-propylsulfinylphenyl)ethane-1,1-diol is sourced from PubChem (CID 171534569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).