1-(diethylcarbamoylsulfinyl)cyclopropane-1-carboxylic acid

C9H15NO4S — CID 163386120

IUPAC1-(diethylcarbamoylsulfinyl)cyclopropane-1-carboxylic acid
SMILESCCN(CC)C(=O)S(=O)C1(C(=O)O)CC1
InChIInChI=1S/C9H15NO4S/c1-3-10(4-2)8(13)15(14)9(5-6-9)7(11)12/h3-6H2,1-2H3,(H,11,12)
InChIKeyLMALDLDGMWMRTF-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.81
Rot. Bonds4

About 1-(diethylcarbamoylsulfinyl)cyclopropane-1-carboxylic acid

1-(diethylcarbamoylsulfinyl)cyclopropane-1-carboxylic acid (PubChem CID 163386120) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 1-(diethylcarbamoylsulfinyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(diethylcarbamoylsulfinyl)cyclopropane-1-carboxylic acid
PubChem CID163386120
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name1-(diethylcarbamoylsulfinyl)cyclopropane-1-carboxylic acid
SMILESCCN(CC)C(=O)S(=O)C1(C(=O)O)CC1
InChIInChI=1S/C9H15NO4S/c1-3-10(4-2)8(13)15(14)9(5-6-9)7(11)12/h3-6H2,1-2H3,(H,11,12)
InChIKeyLMALDLDGMWMRTF-UHFFFAOYSA-N
XLogP0.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.81
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 1-(diethylcarbamoylsulfinyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(diethylcarbamoylsulfinyl)cyclopropane-1-carboxylic acid (CID 163386120) is 1-(diethylcarbamoylsulfinyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(diethylcarbamoylsulfinyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(diethylcarbamoylsulfinyl)cyclopropane-1-carboxylic acid is CCN(CC)C(=O)S(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-(diethylcarbamoylsulfinyl)cyclopropane-1-carboxylic acid?
The InChIKey is LMALDLDGMWMRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-3-10(4-2)8(13)15(14)9(5-6-9)7(11)12/h3-6H2,1-2H3,(H,11,12).
What are the key properties of 1-(diethylcarbamoylsulfinyl)cyclopropane-1-carboxylic acid?
1-(diethylcarbamoylsulfinyl)cyclopropane-1-carboxylic acid has a molecular weight of 233.29 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylcarbamoylsulfinyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 163386120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).