1-[4-(dimethylamino)-3,5-dimethoxyphenyl]-2-methylsulfonylethanol

C13H21NO5S — CID 54074851

IUPAC1-[4-(dimethylamino)-3,5-dimethoxyphenyl]-2-methylsulfonylethanol
SMILESCOc1cc(C(O)CS(C)(=O)=O)cc(OC)c1N(C)C
InChIInChI=1S/C13H21NO5S/c1-14(2)13-11(18-3)6-9(7-12(13)19-4)10(15)8-20(5,16)17/h6-7,10,15H,8H2,1-5H3
InChIKeyMIYVYSWYNKLFBH-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.85
Rot. Bonds6

About 1-[4-(dimethylamino)-3,5-dimethoxyphenyl]-2-methylsulfonylethanol

1-[4-(dimethylamino)-3,5-dimethoxyphenyl]-2-methylsulfonylethanol (PubChem CID 54074851) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-3,5-dimethoxyphenyl]-2-methylsulfonylethanol.

Molecular Properties

Compound Name1-[4-(dimethylamino)-3,5-dimethoxyphenyl]-2-methylsulfonylethanol
PubChem CID54074851
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name1-[4-(dimethylamino)-3,5-dimethoxyphenyl]-2-methylsulfonylethanol
SMILESCOc1cc(C(O)CS(C)(=O)=O)cc(OC)c1N(C)C
InChIInChI=1S/C13H21NO5S/c1-14(2)13-11(18-3)6-9(7-12(13)19-4)10(15)8-20(5,16)17/h6-7,10,15H,8H2,1-5H3
InChIKeyMIYVYSWYNKLFBH-UHFFFAOYSA-N
XLogP0.85
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-3,5-dimethoxyphenyl)-2-methylsulfonylethanol
CID 54306476
1-(3,4-dimethoxyphenyl)-2-[methyl(2-methylsulfonylethyl)amino]ethanol
CID 79845125
1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 55095988
[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]hydrazine
CID 105301180
3-methylsulfonyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol
CID 65148029
1-(3,4-diethylphenyl)-2-methylsulfonylethanol
CID 113319164
3-(1-hydroxy-2-methylsulfonylethyl)phenol
CID 115029574
2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
CID 154400068
1-(6-ethoxy-5-methoxy-2-pyridinyl)-2-methylsulfonylethanol
CID 146403100
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methylpropane-1-sulfonamide
CID 90613450
2-ethoxy-4-(1-hydroxy-2-methylsulfonylethyl)phenol;2-ethoxy-4-[(E)-2-methylsulfonylethenyl]phenol;methane
CID 160663477
(1S)-1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethanol
CID 40574216

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-3,5-dimethoxyphenyl]-2-methylsulfonylethanol?
The IUPAC name of 1-[4-(dimethylamino)-3,5-dimethoxyphenyl]-2-methylsulfonylethanol (CID 54074851) is 1-[4-(dimethylamino)-3,5-dimethoxyphenyl]-2-methylsulfonylethanol.
What is the SMILES notation for 1-[4-(dimethylamino)-3,5-dimethoxyphenyl]-2-methylsulfonylethanol?
The canonical SMILES for 1-[4-(dimethylamino)-3,5-dimethoxyphenyl]-2-methylsulfonylethanol is COc1cc(C(O)CS(C)(=O)=O)cc(OC)c1N(C)C.
What is the InChIKey of 1-[4-(dimethylamino)-3,5-dimethoxyphenyl]-2-methylsulfonylethanol?
The InChIKey is MIYVYSWYNKLFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-14(2)13-11(18-3)6-9(7-12(13)19-4)10(15)8-20(5,16)17/h6-7,10,15H,8H2,1-5H3.
What are the key properties of 1-[4-(dimethylamino)-3,5-dimethoxyphenyl]-2-methylsulfonylethanol?
1-[4-(dimethylamino)-3,5-dimethoxyphenyl]-2-methylsulfonylethanol has a molecular weight of 303.38 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-3,5-dimethoxyphenyl]-2-methylsulfonylethanol is sourced from PubChem (CID 54074851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).