2-(dibenzothiophen-1-ylmethylamino)-2-methylpropane-1,3-diol

C17H19NO2S — CID 14555870

IUPAC2-(dibenzothiophen-1-ylmethylamino)-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)NCc1cccc2sc3ccccc3c12
InChIInChI=1S/C17H19NO2S/c1-17(10-19,11-20)18-9-12-5-4-8-15-16(12)13-6-2-3-7-14(13)21-15/h2-8,18-20H,9-11H2,1H3
InChIKeyREMGSGRUTNFYED-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.89
Rot. Bonds5

About 2-(dibenzothiophen-1-ylmethylamino)-2-methylpropane-1,3-diol

2-(dibenzothiophen-1-ylmethylamino)-2-methylpropane-1,3-diol (PubChem CID 14555870) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-(dibenzothiophen-1-ylmethylamino)-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-(dibenzothiophen-1-ylmethylamino)-2-methylpropane-1,3-diol
PubChem CID14555870
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name2-(dibenzothiophen-1-ylmethylamino)-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)NCc1cccc2sc3ccccc3c12
InChIInChI=1S/C17H19NO2S/c1-17(10-19,11-20)18-9-12-5-4-8-15-16(12)13-6-2-3-7-14(13)21-15/h2-8,18-20H,9-11H2,1H3
InChIKeyREMGSGRUTNFYED-UHFFFAOYSA-N
XLogP2.89
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dibenzothiophen-1-ylmethylamino)-2-methylpropane-1,3-diol?
The IUPAC name of 2-(dibenzothiophen-1-ylmethylamino)-2-methylpropane-1,3-diol (CID 14555870) is 2-(dibenzothiophen-1-ylmethylamino)-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-(dibenzothiophen-1-ylmethylamino)-2-methylpropane-1,3-diol?
The canonical SMILES for 2-(dibenzothiophen-1-ylmethylamino)-2-methylpropane-1,3-diol is CC(CO)(CO)NCc1cccc2sc3ccccc3c12.
What is the InChIKey of 2-(dibenzothiophen-1-ylmethylamino)-2-methylpropane-1,3-diol?
The InChIKey is REMGSGRUTNFYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-17(10-19,11-20)18-9-12-5-4-8-15-16(12)13-6-2-3-7-14(13)21-15/h2-8,18-20H,9-11H2,1H3.
What are the key properties of 2-(dibenzothiophen-1-ylmethylamino)-2-methylpropane-1,3-diol?
2-(dibenzothiophen-1-ylmethylamino)-2-methylpropane-1,3-diol has a molecular weight of 301.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibenzothiophen-1-ylmethylamino)-2-methylpropane-1,3-diol is sourced from PubChem (CID 14555870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).