2-[(3-methyl-1-thiophen-2-ylbutyl)amino]propane-1,3-diol

C12H21NO2S — CID 75428432

IUPAC2-[(3-methyl-1-thiophen-2-ylbutyl)amino]propane-1,3-diol
SMILESCC(C)CC(NC(CO)CO)c1cccs1
InChIInChI=1S/C12H21NO2S/c1-9(2)6-11(12-4-3-5-16-12)13-10(7-14)8-15/h3-5,9-11,13-15H,6-8H2,1-2H3
InChIKeyDXAQDNCTFWJWTO-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.78
Rot. Bonds7

About 2-[(3-methyl-1-thiophen-2-ylbutyl)amino]propane-1,3-diol

2-[(3-methyl-1-thiophen-2-ylbutyl)amino]propane-1,3-diol (PubChem CID 75428432) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 2-[(3-methyl-1-thiophen-2-ylbutyl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(3-methyl-1-thiophen-2-ylbutyl)amino]propane-1,3-diol
PubChem CID75428432
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name2-[(3-methyl-1-thiophen-2-ylbutyl)amino]propane-1,3-diol
SMILESCC(C)CC(NC(CO)CO)c1cccs1
InChIInChI=1S/C12H21NO2S/c1-9(2)6-11(12-4-3-5-16-12)13-10(7-14)8-15/h3-5,9-11,13-15H,6-8H2,1-2H3
InChIKeyDXAQDNCTFWJWTO-UHFFFAOYSA-N
XLogP1.78
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1-thiophen-2-ylbutyl)amino]propane-1,3-diol?
The IUPAC name of 2-[(3-methyl-1-thiophen-2-ylbutyl)amino]propane-1,3-diol (CID 75428432) is 2-[(3-methyl-1-thiophen-2-ylbutyl)amino]propane-1,3-diol.
What is the SMILES notation for 2-[(3-methyl-1-thiophen-2-ylbutyl)amino]propane-1,3-diol?
The canonical SMILES for 2-[(3-methyl-1-thiophen-2-ylbutyl)amino]propane-1,3-diol is CC(C)CC(NC(CO)CO)c1cccs1.
What is the InChIKey of 2-[(3-methyl-1-thiophen-2-ylbutyl)amino]propane-1,3-diol?
The InChIKey is DXAQDNCTFWJWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-9(2)6-11(12-4-3-5-16-12)13-10(7-14)8-15/h3-5,9-11,13-15H,6-8H2,1-2H3.
What are the key properties of 2-[(3-methyl-1-thiophen-2-ylbutyl)amino]propane-1,3-diol?
2-[(3-methyl-1-thiophen-2-ylbutyl)amino]propane-1,3-diol has a molecular weight of 243.37 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1-thiophen-2-ylbutyl)amino]propane-1,3-diol is sourced from PubChem (CID 75428432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).