2-(diethylcarbamoylsulfinyl)-2-methylpropanoic acid

C9H17NO4S — CID 163386142

IUPAC2-(diethylcarbamoylsulfinyl)-2-methylpropanoic acid
SMILESCCN(CC)C(=O)S(=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-5-10(6-2)8(13)15(14)9(3,4)7(11)12/h5-6H2,1-4H3,(H,11,12)
InChIKeyHEIBAGQXAMRKAV-UHFFFAOYSA-N
MW235.30 g/mol
LogP1.06
Rot. Bonds4

About 2-(diethylcarbamoylsulfinyl)-2-methylpropanoic acid

2-(diethylcarbamoylsulfinyl)-2-methylpropanoic acid (PubChem CID 163386142) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-(diethylcarbamoylsulfinyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(diethylcarbamoylsulfinyl)-2-methylpropanoic acid
PubChem CID163386142
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-(diethylcarbamoylsulfinyl)-2-methylpropanoic acid
SMILESCCN(CC)C(=O)S(=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H17NO4S/c1-5-10(6-2)8(13)15(14)9(3,4)7(11)12/h5-6H2,1-4H3,(H,11,12)
InChIKeyHEIBAGQXAMRKAV-UHFFFAOYSA-N
XLogP1.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 51.06
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)-2-methylpropanoic acid?
The IUPAC name of 2-(diethylcarbamoylsulfinyl)-2-methylpropanoic acid (CID 163386142) is 2-(diethylcarbamoylsulfinyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(diethylcarbamoylsulfinyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(diethylcarbamoylsulfinyl)-2-methylpropanoic acid is CCN(CC)C(=O)S(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-(diethylcarbamoylsulfinyl)-2-methylpropanoic acid?
The InChIKey is HEIBAGQXAMRKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-5-10(6-2)8(13)15(14)9(3,4)7(11)12/h5-6H2,1-4H3,(H,11,12).
What are the key properties of 2-(diethylcarbamoylsulfinyl)-2-methylpropanoic acid?
2-(diethylcarbamoylsulfinyl)-2-methylpropanoic acid has a molecular weight of 235.30 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamoylsulfinyl)-2-methylpropanoic acid is sourced from PubChem (CID 163386142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).