2-(diethylcarbamoylsulfinyl)acetic acid

C7H13NO4S — CID 163386157

IUPAC2-(diethylcarbamoylsulfinyl)acetic acid
SMILESCCN(CC)C(=O)S(=O)CC(=O)O
InChIInChI=1S/C7H13NO4S/c1-3-8(4-2)7(11)13(12)5-6(9)10/h3-5H2,1-2H3,(H,9,10)
InChIKeyXJVFVHSPMCUQIB-UHFFFAOYSA-N
MW207.25 g/mol
LogP0.28
Rot. Bonds4

About 2-(diethylcarbamoylsulfinyl)acetic acid

2-(diethylcarbamoylsulfinyl)acetic acid (PubChem CID 163386157) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-(diethylcarbamoylsulfinyl)acetic acid.

Molecular Properties

Compound Name2-(diethylcarbamoylsulfinyl)acetic acid
PubChem CID163386157
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name2-(diethylcarbamoylsulfinyl)acetic acid
SMILESCCN(CC)C(=O)S(=O)CC(=O)O
InChIInChI=1S/C7H13NO4S/c1-3-8(4-2)7(11)13(12)5-6(9)10/h3-5H2,1-2H3,(H,9,10)
InChIKeyXJVFVHSPMCUQIB-UHFFFAOYSA-N
XLogP0.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 50.28
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)acetic acid?
The IUPAC name of 2-(diethylcarbamoylsulfinyl)acetic acid (CID 163386157) is 2-(diethylcarbamoylsulfinyl)acetic acid.
What is the SMILES notation for 2-(diethylcarbamoylsulfinyl)acetic acid?
The canonical SMILES for 2-(diethylcarbamoylsulfinyl)acetic acid is CCN(CC)C(=O)S(=O)CC(=O)O.
What is the InChIKey of 2-(diethylcarbamoylsulfinyl)acetic acid?
The InChIKey is XJVFVHSPMCUQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-3-8(4-2)7(11)13(12)5-6(9)10/h3-5H2,1-2H3,(H,9,10).
What are the key properties of 2-(diethylcarbamoylsulfinyl)acetic acid?
2-(diethylcarbamoylsulfinyl)acetic acid has a molecular weight of 207.25 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamoylsulfinyl)acetic acid is sourced from PubChem (CID 163386157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).