2-[[2-hydroxyethyl(methyl)amino]methyl]-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene

C18H24N2O4S2 — CID 58129633

IUPAC2-[[2-hydroxyethyl(methyl)amino]methyl]-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene
SMILESCSc1ccc(Oc2ccc(NS(=O)O)cc2CN(C)CCO)cc1C
InChIInChI=1S/C18H24N2O4S2/c1-13-10-16(5-7-18(13)25-3)24-17-6-4-15(19-26(22)23)11-14(17)12-20(2)8-9-21/h4-7,10-11,19,21H,8-9,12H2,1-3H3,(H,22,23)
InChIKeyKRCNQPODSHLYBO-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.48
Rot. Bonds9

About 2-[[2-hydroxyethyl(methyl)amino]methyl]-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene

2-[[2-hydroxyethyl(methyl)amino]methyl]-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene (PubChem CID 58129633) has the molecular formula C18H24N2O4S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-[[2-hydroxyethyl(methyl)amino]methyl]-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene.

Molecular Properties

Compound Name2-[[2-hydroxyethyl(methyl)amino]methyl]-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene
PubChem CID58129633
Molecular FormulaC18H24N2O4S2
Molecular Weight396.53 g/mol
Exact Mass396.12
IUPAC Name2-[[2-hydroxyethyl(methyl)amino]methyl]-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene
SMILESCSc1ccc(Oc2ccc(NS(=O)O)cc2CN(C)CCO)cc1C
InChIInChI=1S/C18H24N2O4S2/c1-13-10-16(5-7-18(13)25-3)24-17-6-4-15(19-26(22)23)11-14(17)12-20(2)8-9-21/h4-7,10-11,19,21H,8-9,12H2,1-3H3,(H,22,23)
InChIKeyKRCNQPODSHLYBO-UHFFFAOYSA-N
XLogP3.48
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene
CID 58129655
2-(methoxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene
CID 58129653
2-(methylaminomethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinatoamino)benzene
CID 58129642
3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid
CID 59143844
sodium;diacetyloxyboranyl acetate;hydride;3-[(2-hydroxyethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide;3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 159174221
1-[5-isocyano-2-(3-methyl-4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine
CID 59143832
3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609220
3-(methoxymethyl)-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609060
2-[3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfanylphenoxy)anilino]ethanol
CID 23378669
2-[[2-hydroxyethyl(methyl)amino]methyl]-5-methoxyphenol
CID 14295123
N-[[4-[(dimethylamino)methyl]-3-(3-methyl-4-methylsulfanylphenoxy)phenyl]methyl]-N-methylsulfonylacetamide
CID 59047772
3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609221

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxyethyl(methyl)amino]methyl]-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene?
The IUPAC name of 2-[[2-hydroxyethyl(methyl)amino]methyl]-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene (CID 58129633) is 2-[[2-hydroxyethyl(methyl)amino]methyl]-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene.
What is the SMILES notation for 2-[[2-hydroxyethyl(methyl)amino]methyl]-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene?
The canonical SMILES for 2-[[2-hydroxyethyl(methyl)amino]methyl]-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene is CSc1ccc(Oc2ccc(NS(=O)O)cc2CN(C)CCO)cc1C.
What is the InChIKey of 2-[[2-hydroxyethyl(methyl)amino]methyl]-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene?
The InChIKey is KRCNQPODSHLYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S2/c1-13-10-16(5-7-18(13)25-3)24-17-6-4-15(19-26(22)23)11-14(17)12-20(2)8-9-21/h4-7,10-11,19,21H,8-9,12H2,1-3H3,(H,22,23).
What are the key properties of 2-[[2-hydroxyethyl(methyl)amino]methyl]-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene?
2-[[2-hydroxyethyl(methyl)amino]methyl]-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene has a molecular weight of 396.53 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxyethyl(methyl)amino]methyl]-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene is sourced from PubChem (CID 58129633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).