3-[[(5-methyl-6-propylsulfinyl-3-pyridinyl)amino]methyl]benzene-1,2-diol

C16H20N2O3S — CID 168960320

IUPAC3-[[(5-methyl-6-propylsulfinyl-3-pyridinyl)amino]methyl]benzene-1,2-diol
SMILESCCCS(=O)c1ncc(NCc2cccc(O)c2O)cc1C
InChIInChI=1S/C16H20N2O3S/c1-3-7-22(21)16-11(2)8-13(10-18-16)17-9-12-5-4-6-14(19)15(12)20/h4-6,8,10,17,19-20H,3,7,9H2,1-2H3
InChIKeyMVTABFPEDPKMTB-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.93
Rot. Bonds6

About 3-[[(5-methyl-6-propylsulfinyl-3-pyridinyl)amino]methyl]benzene-1,2-diol

3-[[(5-methyl-6-propylsulfinyl-3-pyridinyl)amino]methyl]benzene-1,2-diol (PubChem CID 168960320) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-[[(5-methyl-6-propylsulfinyl-3-pyridinyl)amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[(5-methyl-6-propylsulfinyl-3-pyridinyl)amino]methyl]benzene-1,2-diol
PubChem CID168960320
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name3-[[(5-methyl-6-propylsulfinyl-3-pyridinyl)amino]methyl]benzene-1,2-diol
SMILESCCCS(=O)c1ncc(NCc2cccc(O)c2O)cc1C
InChIInChI=1S/C16H20N2O3S/c1-3-7-22(21)16-11(2)8-13(10-18-16)17-9-12-5-4-6-14(19)15(12)20/h4-6,8,10,17,19-20H,3,7,9H2,1-2H3
InChIKeyMVTABFPEDPKMTB-UHFFFAOYSA-N
XLogP2.93
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-methyl-6-propylsulfinyl-3-pyridinyl)amino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[(5-methyl-6-propylsulfinyl-3-pyridinyl)amino]methyl]benzene-1,2-diol (CID 168960320) is 3-[[(5-methyl-6-propylsulfinyl-3-pyridinyl)amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[(5-methyl-6-propylsulfinyl-3-pyridinyl)amino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[(5-methyl-6-propylsulfinyl-3-pyridinyl)amino]methyl]benzene-1,2-diol is CCCS(=O)c1ncc(NCc2cccc(O)c2O)cc1C.
What is the InChIKey of 3-[[(5-methyl-6-propylsulfinyl-3-pyridinyl)amino]methyl]benzene-1,2-diol?
The InChIKey is MVTABFPEDPKMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-3-7-22(21)16-11(2)8-13(10-18-16)17-9-12-5-4-6-14(19)15(12)20/h4-6,8,10,17,19-20H,3,7,9H2,1-2H3.
What are the key properties of 3-[[(5-methyl-6-propylsulfinyl-3-pyridinyl)amino]methyl]benzene-1,2-diol?
3-[[(5-methyl-6-propylsulfinyl-3-pyridinyl)amino]methyl]benzene-1,2-diol has a molecular weight of 320.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-methyl-6-propylsulfinyl-3-pyridinyl)amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 168960320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).