2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol

C20H23NO3S — CID 13375306

IUPAC2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol
SMILESCS(=O)c1c2ccccc2c(CNC(C)(CO)CO)c2ccccc12
InChIInChI=1S/C20H23NO3S/c1-20(12-22,13-23)21-11-18-14-7-3-5-9-16(14)19(25(2)24)17-10-6-4-8-15(17)18/h3-10,21-23H,11-13H2,1-2H3
InChIKeyKKGDYKNUIKAIRJ-UHFFFAOYSA-N
MW357.47 g/mol
LogP2.56
Rot. Bonds6

About 2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol

2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol (PubChem CID 13375306) has the molecular formula C20H23NO3S and a molecular weight of 357.47 g/mol. Its IUPAC name is 2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol
PubChem CID13375306
Molecular FormulaC20H23NO3S
Molecular Weight357.47 g/mol
Exact Mass357.14
IUPAC Name2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol
SMILESCS(=O)c1c2ccccc2c(CNC(C)(CO)CO)c2ccccc12
InChIInChI=1S/C20H23NO3S/c1-20(12-22,13-23)21-11-18-14-7-3-5-9-16(14)19(25(2)24)17-10-6-4-8-15(17)18/h3-10,21-23H,11-13H2,1-2H3
InChIKeyKKGDYKNUIKAIRJ-UHFFFAOYSA-N
XLogP2.56
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol?
The IUPAC name of 2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol (CID 13375306) is 2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol is CS(=O)c1c2ccccc2c(CNC(C)(CO)CO)c2ccccc12.
What is the InChIKey of 2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol?
The InChIKey is KKGDYKNUIKAIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-20(12-22,13-23)21-11-18-14-7-3-5-9-16(14)19(25(2)24)17-10-6-4-8-15(17)18/h3-10,21-23H,11-13H2,1-2H3.
What are the key properties of 2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol?
2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol has a molecular weight of 357.47 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol is sourced from PubChem (CID 13375306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).