2-(diethylcarbamoylsulfanyl)-2-methylpropanoic acid

C9H17NO3S — CID 122588476

IUPAC2-(diethylcarbamoylsulfanyl)-2-methylpropanoic acid
SMILESCCN(CC)C(=O)SC(C)(C)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-5-10(6-2)8(13)14-9(3,4)7(11)12/h5-6H2,1-4H3,(H,11,12)
InChIKeyUQXKOTYZGLMHEL-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.04
Rot. Bonds4

About 2-(diethylcarbamoylsulfanyl)-2-methylpropanoic acid

2-(diethylcarbamoylsulfanyl)-2-methylpropanoic acid (PubChem CID 122588476) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-(diethylcarbamoylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(diethylcarbamoylsulfanyl)-2-methylpropanoic acid
PubChem CID122588476
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name2-(diethylcarbamoylsulfanyl)-2-methylpropanoic acid
SMILESCCN(CC)C(=O)SC(C)(C)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-5-10(6-2)8(13)14-9(3,4)7(11)12/h5-6H2,1-4H3,(H,11,12)
InChIKeyUQXKOTYZGLMHEL-UHFFFAOYSA-N
XLogP2.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-(diethylcarbamoylsulfanyl)-2-methylpropanoic 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-(diethylcarbamoylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 2-(diethylcarbamoylsulfanyl)-2-methylpropanoic acid (CID 122588476) is 2-(diethylcarbamoylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(diethylcarbamoylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(diethylcarbamoylsulfanyl)-2-methylpropanoic acid is CCN(CC)C(=O)SC(C)(C)C(=O)O.
What is the InChIKey of 2-(diethylcarbamoylsulfanyl)-2-methylpropanoic acid?
The InChIKey is UQXKOTYZGLMHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-5-10(6-2)8(13)14-9(3,4)7(11)12/h5-6H2,1-4H3,(H,11,12).
What are the key properties of 2-(diethylcarbamoylsulfanyl)-2-methylpropanoic acid?
2-(diethylcarbamoylsulfanyl)-2-methylpropanoic acid has a molecular weight of 219.31 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamoylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 122588476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).