2-(diethylcarbamoylsulfinyl)acetic acid;2-(diethylcarbamoylsulfinyl)propanoic acid

C15H28N2O8S2 — CID 163386191

IUPAC2-(diethylcarbamoylsulfinyl)acetic acid;2-(diethylcarbamoylsulfinyl)propanoic acid
SMILESCCN(CC)C(=O)S(=O)C(C)C(=O)O.CCN(CC)C(=O)S(=O)CC(=O)O
InChIInChI=1S/C8H15NO4S.C7H13NO4S/c1-4-9(5-2)8(12)14(13)6(3)7(10)11;1-3-8(4-2)7(11)13(12)5-6(9)10/h6H,4-5H2,1-3H3,(H,10,11);3-5H2,1-2H3,(H,9,10)
InChIKeyQSZYVVSXMRICPU-UHFFFAOYSA-N
MW428.53 g/mol
LogP0.95
Rot. Bonds8

About 2-(diethylcarbamoylsulfinyl)acetic acid;2-(diethylcarbamoylsulfinyl)propanoic acid

2-(diethylcarbamoylsulfinyl)acetic acid;2-(diethylcarbamoylsulfinyl)propanoic acid (PubChem CID 163386191) has the molecular formula C15H28N2O8S2 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-(diethylcarbamoylsulfinyl)acetic acid;2-(diethylcarbamoylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-(diethylcarbamoylsulfinyl)acetic acid;2-(diethylcarbamoylsulfinyl)propanoic acid
PubChem CID163386191
Molecular FormulaC15H28N2O8S2
Molecular Weight428.53 g/mol
Exact Mass428.13
IUPAC Name2-(diethylcarbamoylsulfinyl)acetic acid;2-(diethylcarbamoylsulfinyl)propanoic acid
SMILESCCN(CC)C(=O)S(=O)C(C)C(=O)O.CCN(CC)C(=O)S(=O)CC(=O)O
InChIInChI=1S/C8H15NO4S.C7H13NO4S/c1-4-9(5-2)8(12)14(13)6(3)7(10)11;1-3-8(4-2)7(11)13(12)5-6(9)10/h6H,4-5H2,1-3H3,(H,10,11);3-5H2,1-2H3,(H,9,10)
InChIKeyQSZYVVSXMRICPU-UHFFFAOYSA-N
XLogP0.95
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(diethylcarbamoylsulfinyl)acetic acid;2-(diethylcarbamoylsulfinyl)propanoic 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-(diethylcarbamoylsulfinyl)acetic acid;2-(diethylcarbamoylsulfinyl)propanoic acid?
The IUPAC name of 2-(diethylcarbamoylsulfinyl)acetic acid;2-(diethylcarbamoylsulfinyl)propanoic acid (CID 163386191) is 2-(diethylcarbamoylsulfinyl)acetic acid;2-(diethylcarbamoylsulfinyl)propanoic acid.
What is the SMILES notation for 2-(diethylcarbamoylsulfinyl)acetic acid;2-(diethylcarbamoylsulfinyl)propanoic acid?
The canonical SMILES for 2-(diethylcarbamoylsulfinyl)acetic acid;2-(diethylcarbamoylsulfinyl)propanoic acid is CCN(CC)C(=O)S(=O)C(C)C(=O)O.CCN(CC)C(=O)S(=O)CC(=O)O.
What is the InChIKey of 2-(diethylcarbamoylsulfinyl)acetic acid;2-(diethylcarbamoylsulfinyl)propanoic acid?
The InChIKey is QSZYVVSXMRICPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S.C7H13NO4S/c1-4-9(5-2)8(12)14(13)6(3)7(10)11;1-3-8(4-2)7(11)13(12)5-6(9)10/h6H,4-5H2,1-3H3,(H,10,11);3-5H2,1-2H3,(H,9,10).
What are the key properties of 2-(diethylcarbamoylsulfinyl)acetic acid;2-(diethylcarbamoylsulfinyl)propanoic acid?
2-(diethylcarbamoylsulfinyl)acetic acid;2-(diethylcarbamoylsulfinyl)propanoic acid has a molecular weight of 428.53 g/mol, XLogP of 0.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamoylsulfinyl)acetic acid;2-(diethylcarbamoylsulfinyl)propanoic acid is sourced from PubChem (CID 163386191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).