2-(diethylcarbamoylsulfinyl)propanoic acid

C8H15NO4S — CID 163386124

IUPAC2-(diethylcarbamoylsulfinyl)propanoic acid
SMILESCCN(CC)C(=O)S(=O)C(C)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-4-9(5-2)8(12)14(13)6(3)7(10)11/h6H,4-5H2,1-3H3,(H,10,11)
InChIKeyUKJYRJXHJVVTTP-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.67
Rot. Bonds4

About 2-(diethylcarbamoylsulfinyl)propanoic acid

2-(diethylcarbamoylsulfinyl)propanoic acid (PubChem CID 163386124) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-(diethylcarbamoylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-(diethylcarbamoylsulfinyl)propanoic acid
PubChem CID163386124
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name2-(diethylcarbamoylsulfinyl)propanoic acid
SMILESCCN(CC)C(=O)S(=O)C(C)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-4-9(5-2)8(12)14(13)6(3)7(10)11/h6H,4-5H2,1-3H3,(H,10,11)
InChIKeyUKJYRJXHJVVTTP-UHFFFAOYSA-N
XLogP0.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylcarbamoylsulfinyl)propanoic acid?
The IUPAC name of 2-(diethylcarbamoylsulfinyl)propanoic acid (CID 163386124) is 2-(diethylcarbamoylsulfinyl)propanoic acid.
What is the SMILES notation for 2-(diethylcarbamoylsulfinyl)propanoic acid?
The canonical SMILES for 2-(diethylcarbamoylsulfinyl)propanoic acid is CCN(CC)C(=O)S(=O)C(C)C(=O)O.
What is the InChIKey of 2-(diethylcarbamoylsulfinyl)propanoic acid?
The InChIKey is UKJYRJXHJVVTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-4-9(5-2)8(12)14(13)6(3)7(10)11/h6H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 2-(diethylcarbamoylsulfinyl)propanoic acid?
2-(diethylcarbamoylsulfinyl)propanoic acid has a molecular weight of 221.28 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamoylsulfinyl)propanoic acid is sourced from PubChem (CID 163386124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).