3-(diethylcarbamoylsulfinyl)-3-methylbutanoic acid

C10H19NO4S — CID 163386164

IUPAC3-(diethylcarbamoylsulfinyl)-3-methylbutanoic acid
SMILESCCN(CC)C(=O)S(=O)C(C)(C)CC(=O)O
InChIInChI=1S/C10H19NO4S/c1-5-11(6-2)9(14)16(15)10(3,4)7-8(12)13/h5-7H2,1-4H3,(H,12,13)
InChIKeyDQMYUMUACCNVFL-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.45
Rot. Bonds5

About 3-(diethylcarbamoylsulfinyl)-3-methylbutanoic acid

3-(diethylcarbamoylsulfinyl)-3-methylbutanoic acid (PubChem CID 163386164) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 3-(diethylcarbamoylsulfinyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(diethylcarbamoylsulfinyl)-3-methylbutanoic acid
PubChem CID163386164
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name3-(diethylcarbamoylsulfinyl)-3-methylbutanoic acid
SMILESCCN(CC)C(=O)S(=O)C(C)(C)CC(=O)O
InChIInChI=1S/C10H19NO4S/c1-5-11(6-2)9(14)16(15)10(3,4)7-8(12)13/h5-7H2,1-4H3,(H,12,13)
InChIKeyDQMYUMUACCNVFL-UHFFFAOYSA-N
XLogP1.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.45
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 3-(diethylcarbamoylsulfinyl)-3-methylbutanoic acid?
The IUPAC name of 3-(diethylcarbamoylsulfinyl)-3-methylbutanoic acid (CID 163386164) is 3-(diethylcarbamoylsulfinyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(diethylcarbamoylsulfinyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(diethylcarbamoylsulfinyl)-3-methylbutanoic acid is CCN(CC)C(=O)S(=O)C(C)(C)CC(=O)O.
What is the InChIKey of 3-(diethylcarbamoylsulfinyl)-3-methylbutanoic acid?
The InChIKey is DQMYUMUACCNVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-5-11(6-2)9(14)16(15)10(3,4)7-8(12)13/h5-7H2,1-4H3,(H,12,13).
What are the key properties of 3-(diethylcarbamoylsulfinyl)-3-methylbutanoic acid?
3-(diethylcarbamoylsulfinyl)-3-methylbutanoic acid has a molecular weight of 249.33 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylcarbamoylsulfinyl)-3-methylbutanoic acid is sourced from PubChem (CID 163386164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).