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

C13H17NO2S — CID 84600330

IUPAC2-(1-benzothiophen-2-ylmethylamino)-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)NCc1cc2ccccc2s1
InChIInChI=1S/C13H17NO2S/c1-13(8-15,9-16)14-7-11-6-10-4-2-3-5-12(10)17-11/h2-6,14-16H,7-9H2,1H3
InChIKeyGXMFGTZWJDMFJS-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.73
Rot. Bonds5

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

2-(1-benzothiophen-2-ylmethylamino)-2-methylpropane-1,3-diol (PubChem CID 84600330) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-ylmethylamino)-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-(1-benzothiophen-2-ylmethylamino)-2-methylpropane-1,3-diol
PubChem CID84600330
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-(1-benzothiophen-2-ylmethylamino)-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)NCc1cc2ccccc2s1
InChIInChI=1S/C13H17NO2S/c1-13(8-15,9-16)14-7-11-6-10-4-2-3-5-12(10)17-11/h2-6,14-16H,7-9H2,1H3
InChIKeyGXMFGTZWJDMFJS-UHFFFAOYSA-N
XLogP1.73
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-ylmethylamino)-2-methylpropane-1,3-diol?
The IUPAC name of 2-(1-benzothiophen-2-ylmethylamino)-2-methylpropane-1,3-diol (CID 84600330) is 2-(1-benzothiophen-2-ylmethylamino)-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-(1-benzothiophen-2-ylmethylamino)-2-methylpropane-1,3-diol?
The canonical SMILES for 2-(1-benzothiophen-2-ylmethylamino)-2-methylpropane-1,3-diol is CC(CO)(CO)NCc1cc2ccccc2s1.
What is the InChIKey of 2-(1-benzothiophen-2-ylmethylamino)-2-methylpropane-1,3-diol?
The InChIKey is GXMFGTZWJDMFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-13(8-15,9-16)14-7-11-6-10-4-2-3-5-12(10)17-11/h2-6,14-16H,7-9H2,1H3.
What are the key properties of 2-(1-benzothiophen-2-ylmethylamino)-2-methylpropane-1,3-diol?
2-(1-benzothiophen-2-ylmethylamino)-2-methylpropane-1,3-diol has a molecular weight of 251.35 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-ylmethylamino)-2-methylpropane-1,3-diol is sourced from PubChem (CID 84600330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).