2-[1-(diethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid

C10H19NO4S — CID 60982014

IUPAC2-[1-(diethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid
SMILESCCN(CC)C(=O)C(C)S(=O)C(C)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-5-11(6-2)9(12)7(3)16(15)8(4)10(13)14/h7-8H,5-6H2,1-4H3,(H,13,14)
InChIKeyZKZJSGKUJZXEMW-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.47
Rot. Bonds6

About 2-[1-(diethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid

2-[1-(diethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid (PubChem CID 60982014) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-[1-(diethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid.

Molecular Properties

Compound Name2-[1-(diethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid
PubChem CID60982014
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-[1-(diethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid
SMILESCCN(CC)C(=O)C(C)S(=O)C(C)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-5-11(6-2)9(12)7(3)16(15)8(4)10(13)14/h7-8H,5-6H2,1-4H3,(H,13,14)
InChIKeyZKZJSGKUJZXEMW-UHFFFAOYSA-N
XLogP0.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(diethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid?
The IUPAC name of 2-[1-(diethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid (CID 60982014) is 2-[1-(diethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid.
What is the SMILES notation for 2-[1-(diethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid?
The canonical SMILES for 2-[1-(diethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid is CCN(CC)C(=O)C(C)S(=O)C(C)C(=O)O.
What is the InChIKey of 2-[1-(diethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid?
The InChIKey is ZKZJSGKUJZXEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-5-11(6-2)9(12)7(3)16(15)8(4)10(13)14/h7-8H,5-6H2,1-4H3,(H,13,14).
What are the key properties of 2-[1-(diethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid?
2-[1-(diethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid has a molecular weight of 249.33 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(diethylamino)-1-oxopropan-2-yl]sulfinylpropanoic acid is sourced from PubChem (CID 60982014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).