3-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid

C9H17NO4S — CID 60982227

IUPAC3-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid
SMILESCCN(CC)C(=O)CS(=O)CCC(=O)O
InChIInChI=1S/C9H17NO4S/c1-3-10(4-2)8(11)7-15(14)6-5-9(12)13/h3-7H2,1-2H3,(H,12,13)
InChIKeyCWFNBLBZIDBGHD-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.08
Rot. Bonds7

About 3-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid

3-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid (PubChem CID 60982227) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 3-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid.

Molecular Properties

Compound Name3-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid
PubChem CID60982227
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name3-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid
SMILESCCN(CC)C(=O)CS(=O)CCC(=O)O
InChIInChI=1S/C9H17NO4S/c1-3-10(4-2)8(11)7-15(14)6-5-9(12)13/h3-7H2,1-2H3,(H,12,13)
InChIKeyCWFNBLBZIDBGHD-UHFFFAOYSA-N
XLogP0.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid?
The IUPAC name of 3-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid (CID 60982227) is 3-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid.
What is the SMILES notation for 3-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid?
The canonical SMILES for 3-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid is CCN(CC)C(=O)CS(=O)CCC(=O)O.
What is the InChIKey of 3-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid?
The InChIKey is CWFNBLBZIDBGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-3-10(4-2)8(11)7-15(14)6-5-9(12)13/h3-7H2,1-2H3,(H,12,13).
What are the key properties of 3-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid?
3-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid has a molecular weight of 235.30 g/mol, XLogP of 0.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)-2-oxoethyl]sulfinylpropanoic acid is sourced from PubChem (CID 60982227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).