3-(diethylcarbamoylsulfinyl)propanoic acid

C8H15NO4S — CID 163386128

IUPAC3-(diethylcarbamoylsulfinyl)propanoic acid
SMILESCCN(CC)C(=O)S(=O)CCC(=O)O
InChIInChI=1S/C8H15NO4S/c1-3-9(4-2)8(12)14(13)6-5-7(10)11/h3-6H2,1-2H3,(H,10,11)
InChIKeySYJZEECUAYJTCI-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.67
Rot. Bonds5

About 3-(diethylcarbamoylsulfinyl)propanoic acid

3-(diethylcarbamoylsulfinyl)propanoic acid (PubChem CID 163386128) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-(diethylcarbamoylsulfinyl)propanoic acid.

Molecular Properties

Compound Name3-(diethylcarbamoylsulfinyl)propanoic acid
PubChem CID163386128
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name3-(diethylcarbamoylsulfinyl)propanoic acid
SMILESCCN(CC)C(=O)S(=O)CCC(=O)O
InChIInChI=1S/C8H15NO4S/c1-3-9(4-2)8(12)14(13)6-5-7(10)11/h3-6H2,1-2H3,(H,10,11)
InChIKeySYJZEECUAYJTCI-UHFFFAOYSA-N
XLogP0.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

1-(Diethylcarbamoylsulfinyl)cyclopropane-1-carboxylic acid
CID 163386120
3-(Diethylcarbamoylsulfinyl)butanoic acid
CID 163386121
2-(Diethylcarbamoylsulfinyl)propanoic acid
CID 163386124
1-cyclopropylsulfinyl-N,N-diethylformamide;3-(diethylcarbamoylsulfinyl)propanoic acid
CID 163386126
3-[Cyclopropylmethylsulfinylcarbonyl(ethyl)amino]propanoic acid
CID 163386134
2-(Diethylcarbamoylsulfinyl)-2-methylpropanoic acid
CID 163386142
4-(Diethylcarbamoylsulfinyl)butanoic acid
CID 163386148
2-(Diethylcarbamoylsulfinyl)acetic acid
CID 163386157
3-(Diethylcarbamoylsulfinyl)-3-methylbutanoic acid
CID 163386164
2-(Diethylcarbamoylsulfinyl)acetic acid;2-(diethylcarbamoylsulfinyl)propanoic acid
CID 163386191
2-[Ethyl-[3-[ethyl(methyl)carbamoyl]sulfinylpropyl]carbamoyl]sulfinylacetic acid
CID 169685704
2-[2-(Diethylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 24693883

Frequently Asked Questions

What is the IUPAC name of 3-(diethylcarbamoylsulfinyl)propanoic acid?
The IUPAC name of 3-(diethylcarbamoylsulfinyl)propanoic acid (CID 163386128) is 3-(diethylcarbamoylsulfinyl)propanoic acid.
What is the SMILES notation for 3-(diethylcarbamoylsulfinyl)propanoic acid?
The canonical SMILES for 3-(diethylcarbamoylsulfinyl)propanoic acid is CCN(CC)C(=O)S(=O)CCC(=O)O.
What is the InChIKey of 3-(diethylcarbamoylsulfinyl)propanoic acid?
The InChIKey is SYJZEECUAYJTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-3-9(4-2)8(12)14(13)6-5-7(10)11/h3-6H2,1-2H3,(H,10,11).
What are the key properties of 3-(diethylcarbamoylsulfinyl)propanoic acid?
3-(diethylcarbamoylsulfinyl)propanoic acid has a molecular weight of 221.28 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylcarbamoylsulfinyl)propanoic acid is sourced from PubChem (CID 163386128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).