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

C15H17NO4S2 — CID 58129655

IUPAC2-(hydroxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene
SMILESCSc1ccc(Oc2ccc(NS(=O)O)cc2CO)cc1C
InChIInChI=1S/C15H17NO4S2/c1-10-7-13(4-6-15(10)21-2)20-14-5-3-12(16-22(18)19)8-11(14)9-17/h3-8,16-17H,9H2,1-2H3,(H,18,19)
InChIKeyPEGBKJDQULYYDU-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.55
Rot. Bonds6

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

2-(hydroxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene (PubChem CID 58129655) has the molecular formula C15H17NO4S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene
PubChem CID58129655
Molecular FormulaC15H17NO4S2
Molecular Weight339.44 g/mol
Exact Mass339.06
IUPAC Name2-(hydroxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene
SMILESCSc1ccc(Oc2ccc(NS(=O)O)cc2CO)cc1C
InChIInChI=1S/C15H17NO4S2/c1-10-7-13(4-6-15(10)21-2)20-14-5-3-12(16-22(18)19)8-11(14)9-17/h3-8,16-17H,9H2,1-2H3,(H,18,19)
InChIKeyPEGBKJDQULYYDU-UHFFFAOYSA-N
XLogP3.55
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(hydroxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene?
The IUPAC name of 2-(hydroxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene (CID 58129655) is 2-(hydroxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene.
What is the SMILES notation for 2-(hydroxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene?
The canonical SMILES for 2-(hydroxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene is CSc1ccc(Oc2ccc(NS(=O)O)cc2CO)cc1C.
What is the InChIKey of 2-(hydroxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene?
The InChIKey is PEGBKJDQULYYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S2/c1-10-7-13(4-6-15(10)21-2)20-14-5-3-12(16-22(18)19)8-11(14)9-17/h3-8,16-17H,9H2,1-2H3,(H,18,19).
What are the key properties of 2-(hydroxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene?
2-(hydroxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene has a molecular weight of 339.44 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene is sourced from PubChem (CID 58129655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).