2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzene-1,3-diol

C12H19NO3S — CID 107711277

IUPAC2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzene-1,3-diol
SMILESCC(CS(C)=O)NC(C)c1c(O)cccc1O
InChIInChI=1S/C12H19NO3S/c1-8(7-17(3)16)13-9(2)12-10(14)5-4-6-11(12)15/h4-6,8-9,13-15H,7H2,1-3H3
InChIKeyKELJMTYZTZOXDQ-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.52
Rot. Bonds5

About 2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzene-1,3-diol

2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzene-1,3-diol (PubChem CID 107711277) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzene-1,3-diol
PubChem CID107711277
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzene-1,3-diol
SMILESCC(CS(C)=O)NC(C)c1c(O)cccc1O
InChIInChI=1S/C12H19NO3S/c1-8(7-17(3)16)13-9(2)12-10(14)5-4-6-11(12)15/h4-6,8-9,13-15H,7H2,1-3H3
InChIKeyKELJMTYZTZOXDQ-UHFFFAOYSA-N
XLogP1.52
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,3-diol
CID 107710552
4-methyl-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol
CID 113429527
5-fluoro-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol
CID 104584218
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine
CID 113424478
2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzene-1,3-diol
CID 107711318
N-[1-(4-tert-butylphenyl)ethyl]-1-methylsulfinylpropan-2-amine
CID 104537779
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-methylsulfinylpropan-2-amine
CID 104537498
1-methylsulfinyl-N-propan-2-ylpropan-2-amine
CID 104537797
2-[1-(2,6-dihydroxyphenyl)ethylamino]propanamide
CID 107710565
4-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzonitrile
CID 113424502
2-[1-(2-ethylsulfinylethylamino)ethyl]benzene-1,3-diol
CID 107711285
3-hydroxy-N-(1-methylsulfinylpropan-2-yl)pyridine-2-carboxamide
CID 104508689

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzene-1,3-diol (CID 107711277) is 2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzene-1,3-diol is CC(CS(C)=O)NC(C)c1c(O)cccc1O.
What is the InChIKey of 2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzene-1,3-diol?
The InChIKey is KELJMTYZTZOXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-8(7-17(3)16)13-9(2)12-10(14)5-4-6-11(12)15/h4-6,8-9,13-15H,7H2,1-3H3.
What are the key properties of 2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzene-1,3-diol?
2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzene-1,3-diol has a molecular weight of 257.35 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107711277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).