2-[2-(diethylamino)-2-oxoethyl]sulfanylpropanoic acid

C9H17NO3S — CID 24701501

IUPAC2-[2-(diethylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCCN(CC)C(=O)CSC(C)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-4-10(5-2)8(11)6-14-7(3)9(12)13/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyZSXKYDLQFABTMG-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.06
Rot. Bonds6

About 2-[2-(diethylamino)-2-oxoethyl]sulfanylpropanoic acid

2-[2-(diethylamino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 24701501) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-[2-(diethylamino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(diethylamino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID24701501
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name2-[2-(diethylamino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCCN(CC)C(=O)CSC(C)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-4-10(5-2)8(11)6-14-7(3)9(12)13/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyZSXKYDLQFABTMG-UHFFFAOYSA-N
XLogP1.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(diethylamino)-2-oxoethyl]sulfanylpropanoic acid (CID 24701501) is 2-[2-(diethylamino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(diethylamino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(diethylamino)-2-oxoethyl]sulfanylpropanoic acid is CCN(CC)C(=O)CSC(C)C(=O)O.
What is the InChIKey of 2-[2-(diethylamino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is ZSXKYDLQFABTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-4-10(5-2)8(11)6-14-7(3)9(12)13/h7H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 2-[2-(diethylamino)-2-oxoethyl]sulfanylpropanoic acid?
2-[2-(diethylamino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 219.31 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 24701501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).