2-[2-(dibutylamino)-2-oxoethyl]sulfanylacetic acid

C12H23NO3S — CID 43240957

IUPAC2-[2-(dibutylamino)-2-oxoethyl]sulfanylacetic acid
SMILESCCCCN(CCCC)C(=O)CSCC(=O)O
InChIInChI=1S/C12H23NO3S/c1-3-5-7-13(8-6-4-2)11(14)9-17-10-12(15)16/h3-10H2,1-2H3,(H,15,16)
InChIKeyHSICOHJXAQWBNB-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.23
Rot. Bonds10

About 2-[2-(dibutylamino)-2-oxoethyl]sulfanylacetic acid

2-[2-(dibutylamino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 43240957) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-[2-(dibutylamino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(dibutylamino)-2-oxoethyl]sulfanylacetic acid
PubChem CID43240957
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name2-[2-(dibutylamino)-2-oxoethyl]sulfanylacetic acid
SMILESCCCCN(CCCC)C(=O)CSCC(=O)O
InChIInChI=1S/C12H23NO3S/c1-3-5-7-13(8-6-4-2)11(14)9-17-10-12(15)16/h3-10H2,1-2H3,(H,15,16)
InChIKeyHSICOHJXAQWBNB-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(dibutylamino)-2-oxoethyl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dibutylamino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(dibutylamino)-2-oxoethyl]sulfanylacetic acid (CID 43240957) is 2-[2-(dibutylamino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(dibutylamino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(dibutylamino)-2-oxoethyl]sulfanylacetic acid is CCCCN(CCCC)C(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-(dibutylamino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is HSICOHJXAQWBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-5-7-13(8-6-4-2)11(14)9-17-10-12(15)16/h3-10H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(dibutylamino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(dibutylamino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 261.39 g/mol, XLogP of 2.23, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dibutylamino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 43240957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).