3-[butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one

C13H21NO2S — CID 46231873

IUPAC3-[butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one
SMILESCCCCN(CCO)CCC(=O)c1cccs1
InChIInChI=1S/C13H21NO2S/c1-2-3-7-14(9-10-15)8-6-12(16)13-5-4-11-17-13/h4-5,11,15H,2-3,6-10H2,1H3
InChIKeyXCSURYQHAVXNOQ-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.42
Rot. Bonds9

About 3-[butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one

3-[butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one (PubChem CID 46231873) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 3-[butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-[butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one
PubChem CID46231873
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name3-[butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one
SMILESCCCCN(CCO)CCC(=O)c1cccs1
InChIInChI=1S/C13H21NO2S/c1-2-3-7-14(9-10-15)8-6-12(16)13-5-4-11-17-13/h4-5,11,15H,2-3,6-10H2,1H3
InChIKeyXCSURYQHAVXNOQ-UHFFFAOYSA-N
XLogP2.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-[butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one (CID 46231873) is 3-[butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-[butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-[butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one is CCCCN(CCO)CCC(=O)c1cccs1.
What is the InChIKey of 3-[butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one?
The InChIKey is XCSURYQHAVXNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-2-3-7-14(9-10-15)8-6-12(16)13-5-4-11-17-13/h4-5,11,15H,2-3,6-10H2,1H3.
What are the key properties of 3-[butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one?
3-[butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one has a molecular weight of 255.38 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 46231873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).