2-methyl-2-(naphtho[7,6-b][1]benzothiol-7-ylmethylamino)propane-1,3-diol

C21H21NO2S — CID 14770225

IUPAC2-methyl-2-(naphtho[7,6-b][1]benzothiol-7-ylmethylamino)propane-1,3-diol
SMILESCC(CO)(CO)NCc1cccc2cc3c(cc12)sc1ccccc13
InChIInChI=1S/C21H21NO2S/c1-21(12-23,13-24)22-11-15-6-4-5-14-9-18-16-7-2-3-8-19(16)25-20(18)10-17(14)15/h2-10,22-24H,11-13H2,1H3
InChIKeyCQCCSCBQCGQMMD-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.04
Rot. Bonds5

About 2-methyl-2-(naphtho[7,6-b][1]benzothiol-7-ylmethylamino)propane-1,3-diol

2-methyl-2-(naphtho[7,6-b][1]benzothiol-7-ylmethylamino)propane-1,3-diol (PubChem CID 14770225) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is 2-methyl-2-(naphtho[7,6-b][1]benzothiol-7-ylmethylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-methyl-2-(naphtho[7,6-b][1]benzothiol-7-ylmethylamino)propane-1,3-diol
PubChem CID14770225
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name2-methyl-2-(naphtho[7,6-b][1]benzothiol-7-ylmethylamino)propane-1,3-diol
SMILESCC(CO)(CO)NCc1cccc2cc3c(cc12)sc1ccccc13
InChIInChI=1S/C21H21NO2S/c1-21(12-23,13-24)22-11-15-6-4-5-14-9-18-16-7-2-3-8-19(16)25-20(18)10-17(14)15/h2-10,22-24H,11-13H2,1H3
InChIKeyCQCCSCBQCGQMMD-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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(naphtho[7,6-b][1]benzothiol-7-ylmethylamino)propane-1,3-diol?
The IUPAC name of 2-methyl-2-(naphtho[7,6-b][1]benzothiol-7-ylmethylamino)propane-1,3-diol (CID 14770225) is 2-methyl-2-(naphtho[7,6-b][1]benzothiol-7-ylmethylamino)propane-1,3-diol.
What is the SMILES notation for 2-methyl-2-(naphtho[7,6-b][1]benzothiol-7-ylmethylamino)propane-1,3-diol?
The canonical SMILES for 2-methyl-2-(naphtho[7,6-b][1]benzothiol-7-ylmethylamino)propane-1,3-diol is CC(CO)(CO)NCc1cccc2cc3c(cc12)sc1ccccc13.
What is the InChIKey of 2-methyl-2-(naphtho[7,6-b][1]benzothiol-7-ylmethylamino)propane-1,3-diol?
The InChIKey is CQCCSCBQCGQMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-21(12-23,13-24)22-11-15-6-4-5-14-9-18-16-7-2-3-8-19(16)25-20(18)10-17(14)15/h2-10,22-24H,11-13H2,1H3.
What are the key properties of 2-methyl-2-(naphtho[7,6-b][1]benzothiol-7-ylmethylamino)propane-1,3-diol?
2-methyl-2-(naphtho[7,6-b][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[7,6-b][1]benzothiol-7-ylmethylamino)propane-1,3-diol is sourced from PubChem (CID 14770225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).