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

C20H24ClNO3S — CID 13375307

IUPAC2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride
SMILESCS(=O)c1c2ccccc2c(CNC(C)(CO)CO)c2ccccc12.Cl
InChIInChI=1S/C20H23NO3S.ClH/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;1H
InChIKeyXWUFQHFLVIHTRT-UHFFFAOYSA-N
MW393.94 g/mol
LogP2.99
Rot. Bonds6

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

2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride (PubChem CID 13375307) has the molecular formula C20H24ClNO3S and a molecular weight of 393.94 g/mol. Its IUPAC name is 2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride
PubChem CID13375307
Molecular FormulaC20H24ClNO3S
Molecular Weight393.94 g/mol
Exact Mass393.12
IUPAC Name2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride
SMILESCS(=O)c1c2ccccc2c(CNC(C)(CO)CO)c2ccccc12.Cl
InChIInChI=1S/C20H23NO3S.ClH/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;1H
InChIKeyXWUFQHFLVIHTRT-UHFFFAOYSA-N
XLogP2.99
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 52.99
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;hydrochloride?
The IUPAC name of 2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride (CID 13375307) is 2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride is CS(=O)c1c2ccccc2c(CNC(C)(CO)CO)c2ccccc12.Cl.
What is the InChIKey of 2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride?
The InChIKey is XWUFQHFLVIHTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S.ClH/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;1H.
What are the key properties of 2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride?
2-methyl-2-[(10-methylsulfinylanthracen-9-yl)methylamino]propane-1,3-diol;hydrochloride has a molecular weight of 393.94 g/mol, XLogP of 2.99, 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;hydrochloride is sourced from PubChem (CID 13375307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).