2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol

C21H21NO2S — CID 15077166

IUPAC2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol
SMILESCC(CO)(CO)NCc1cc2ccc3ccsc3c2c2ccccc12
InChIInChI=1S/C21H21NO2S/c1-21(12-23,13-24)22-11-16-10-15-7-6-14-8-9-25-20(14)19(15)18-5-3-2-4-17(16)18/h2-10,22-24H,11-13H2,1H3
InChIKeyHXRBCPSLLGWHBA-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.04
Rot. Bonds5

About 2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol

2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol (PubChem CID 15077166) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is 2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol
PubChem CID15077166
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol
SMILESCC(CO)(CO)NCc1cc2ccc3ccsc3c2c2ccccc12
InChIInChI=1S/C21H21NO2S/c1-21(12-23,13-24)22-11-16-10-15-7-6-14-8-9-25-20(14)19(15)18-5-3-2-4-17(16)18/h2-10,22-24H,11-13H2,1H3
InChIKeyHXRBCPSLLGWHBA-UHFFFAOYSA-N
XLogP4.04
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol?
The IUPAC name of 2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol (CID 15077166) is 2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol.
What is the SMILES notation for 2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol?
The canonical SMILES for 2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol is CC(CO)(CO)NCc1cc2ccc3ccsc3c2c2ccccc12.
What is the InChIKey of 2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol?
The InChIKey is HXRBCPSLLGWHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-21(12-23,13-24)22-11-16-10-15-7-6-14-8-9-25-20(14)19(15)18-5-3-2-4-17(16)18/h2-10,22-24H,11-13H2,1H3.
What are the key properties of 2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol?
2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol has a molecular weight of 351.47 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(naphtho[2,1-g][1]benzothiol-7-ylmethylamino)propane-1,3-diol is sourced from PubChem (CID 15077166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).