2-(methylaminomethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinatoamino)benzene

C16H19N2O3S2- — CID 58129642

IUPAC2-(methylaminomethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinatoamino)benzene
SMILESCNCc1cc(NS(=O)[O-])ccc1Oc1ccc(SC)c(C)c1
InChIInChI=1S/C16H20N2O3S2/c1-11-8-14(5-7-16(11)22-3)21-15-6-4-13(18-23(19)20)9-12(15)10-17-2/h4-9,17-18H,10H2,1-3H3,(H,19,20)/p-1
InChIKeyMJMGGNOPCAIIMH-UHFFFAOYSA-M
MW351.47 g/mol
LogP3.43
Rot. Bonds7

About 2-(methylaminomethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinatoamino)benzene

2-(methylaminomethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinatoamino)benzene (PubChem CID 58129642) has the molecular formula C16H19N2O3S2- and a molecular weight of 351.47 g/mol. Its IUPAC name is 2-(methylaminomethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinatoamino)benzene.

Molecular Properties

Compound Name2-(methylaminomethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinatoamino)benzene
PubChem CID58129642
Molecular FormulaC16H19N2O3S2-
Molecular Weight351.47 g/mol
Exact Mass351.08
IUPAC Name2-(methylaminomethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinatoamino)benzene
SMILESCNCc1cc(NS(=O)[O-])ccc1Oc1ccc(SC)c(C)c1
InChIInChI=1S/C16H20N2O3S2/c1-11-8-14(5-7-16(11)22-3)21-15-6-4-13(18-23(19)20)9-12(15)10-17-2/h4-9,17-18H,10H2,1-3H3,(H,19,20)/p-1
InChIKeyMJMGGNOPCAIIMH-UHFFFAOYSA-M
XLogP3.43
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methylaminomethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinatoamino)benzene?
The IUPAC name of 2-(methylaminomethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinatoamino)benzene (CID 58129642) is 2-(methylaminomethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinatoamino)benzene.
What is the SMILES notation for 2-(methylaminomethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinatoamino)benzene?
The canonical SMILES for 2-(methylaminomethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinatoamino)benzene is CNCc1cc(NS(=O)[O-])ccc1Oc1ccc(SC)c(C)c1.
What is the InChIKey of 2-(methylaminomethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinatoamino)benzene?
The InChIKey is MJMGGNOPCAIIMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20N2O3S2/c1-11-8-14(5-7-16(11)22-3)21-15-6-4-13(18-23(19)20)9-12(15)10-17-2/h4-9,17-18H,10H2,1-3H3,(H,19,20)/p-1.
What are the key properties of 2-(methylaminomethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinatoamino)benzene?
2-(methylaminomethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinatoamino)benzene has a molecular weight of 351.47 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylaminomethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinatoamino)benzene is sourced from PubChem (CID 58129642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).