3-[[(5-methylthiophen-2-yl)methylamino]methyl]benzene-1,2-diol

C13H15NO2S — CID 62054003

IUPAC3-[[(5-methylthiophen-2-yl)methylamino]methyl]benzene-1,2-diol
SMILESCc1ccc(CNCc2cccc(O)c2O)s1
InChIInChI=1S/C13H15NO2S/c1-9-5-6-11(17-9)8-14-7-10-3-2-4-12(15)13(10)16/h2-6,14-16H,7-8H2,1H3
InChIKeyCXCLERWLBZQHPL-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.76
Rot. Bonds4

About 3-[[(5-methylthiophen-2-yl)methylamino]methyl]benzene-1,2-diol

3-[[(5-methylthiophen-2-yl)methylamino]methyl]benzene-1,2-diol (PubChem CID 62054003) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-[[(5-methylthiophen-2-yl)methylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[(5-methylthiophen-2-yl)methylamino]methyl]benzene-1,2-diol
PubChem CID62054003
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name3-[[(5-methylthiophen-2-yl)methylamino]methyl]benzene-1,2-diol
SMILESCc1ccc(CNCc2cccc(O)c2O)s1
InChIInChI=1S/C13H15NO2S/c1-9-5-6-11(17-9)8-14-7-10-3-2-4-12(15)13(10)16/h2-6,14-16H,7-8H2,1H3
InChIKeyCXCLERWLBZQHPL-UHFFFAOYSA-N
XLogP2.76
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-methylthiophen-2-yl)methylamino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[(5-methylthiophen-2-yl)methylamino]methyl]benzene-1,2-diol (CID 62054003) is 3-[[(5-methylthiophen-2-yl)methylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[(5-methylthiophen-2-yl)methylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[(5-methylthiophen-2-yl)methylamino]methyl]benzene-1,2-diol is Cc1ccc(CNCc2cccc(O)c2O)s1.
What is the InChIKey of 3-[[(5-methylthiophen-2-yl)methylamino]methyl]benzene-1,2-diol?
The InChIKey is CXCLERWLBZQHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-9-5-6-11(17-9)8-14-7-10-3-2-4-12(15)13(10)16/h2-6,14-16H,7-8H2,1H3.
What are the key properties of 3-[[(5-methylthiophen-2-yl)methylamino]methyl]benzene-1,2-diol?
3-[[(5-methylthiophen-2-yl)methylamino]methyl]benzene-1,2-diol has a molecular weight of 249.34 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-methylthiophen-2-yl)methylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 62054003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).