2-(methoxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene

C16H19NO4S2 — CID 58129653

IUPAC2-(methoxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene
SMILESCOCc1cc(NS(=O)O)ccc1Oc1ccc(SC)c(C)c1
InChIInChI=1S/C16H19NO4S2/c1-11-8-14(5-7-16(11)22-3)21-15-6-4-13(17-23(18)19)9-12(15)10-20-2/h4-9,17H,10H2,1-3H3,(H,18,19)
InChIKeyKOVUWYWMPXENGI-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.20
Rot. Bonds7

About 2-(methoxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene

2-(methoxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene (PubChem CID 58129653) has the molecular formula C16H19NO4S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(methoxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene.

Molecular Properties

Compound Name2-(methoxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene
PubChem CID58129653
Molecular FormulaC16H19NO4S2
Molecular Weight353.47 g/mol
Exact Mass353.08
IUPAC Name2-(methoxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene
SMILESCOCc1cc(NS(=O)O)ccc1Oc1ccc(SC)c(C)c1
InChIInChI=1S/C16H19NO4S2/c1-11-8-14(5-7-16(11)22-3)21-15-6-4-13(17-23(18)19)9-12(15)10-20-2/h4-9,17H,10H2,1-3H3,(H,18,19)
InChIKeyKOVUWYWMPXENGI-UHFFFAOYSA-N
XLogP4.20
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-hydroxyethyl(methyl)amino]methyl]-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene
CID 58129633
2-(methylaminomethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinatoamino)benzene
CID 58129642
3-(methoxymethyl)-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609060
3-[(dimethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzoic acid
CID 59143844
3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609220
1-[5-isocyano-2-(3-methyl-4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine
CID 59143832
3-(aminomethyl)-N-methyl-4-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]aniline
CID 23378692
2-methoxy-5-(sulfinoamino)benzenesulfinic acid
CID 152789365
3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609221
4-(3-methyl-4-methylsulfanylphenoxy)-3-(pyrrolidin-1-ylmethyl)benzenesulfonamide
CID 59143904
CID 68562981
CID 68562981

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene?
The IUPAC name of 2-(methoxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene (CID 58129653) is 2-(methoxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene.
What is the SMILES notation for 2-(methoxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene?
The canonical SMILES for 2-(methoxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene is COCc1cc(NS(=O)O)ccc1Oc1ccc(SC)c(C)c1.
What is the InChIKey of 2-(methoxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene?
The InChIKey is KOVUWYWMPXENGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S2/c1-11-8-14(5-7-16(11)22-3)21-15-6-4-13(17-23(18)19)9-12(15)10-20-2/h4-9,17H,10H2,1-3H3,(H,18,19).
What are the key properties of 2-(methoxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene?
2-(methoxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene has a molecular weight of 353.47 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene is sourced from PubChem (CID 58129653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).