propyl 3-hydroxyimino-4-methylthiolane-2-carboxylate

C9H15NO3S — CID 73444849

IUPACpropyl 3-hydroxyimino-4-methylthiolane-2-carboxylate
SMILESCCCOC(=O)C1SCC(C)C1=NO
InChIInChI=1S/C9H15NO3S/c1-3-4-13-9(11)8-7(10-12)6(2)5-14-8/h6,8,12H,3-5H2,1-2H3
InChIKeyPIRBEJZJKBXKQW-UHFFFAOYSA-N
MW217.29 g/mol
LogP1.52
Rot. Bonds3

About propyl 3-hydroxyimino-4-methylthiolane-2-carboxylate

propyl 3-hydroxyimino-4-methylthiolane-2-carboxylate (PubChem CID 73444849) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is propyl 3-hydroxyimino-4-methylthiolane-2-carboxylate.

Molecular Properties

Compound Namepropyl 3-hydroxyimino-4-methylthiolane-2-carboxylate
PubChem CID73444849
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Namepropyl 3-hydroxyimino-4-methylthiolane-2-carboxylate
SMILESCCCOC(=O)C1SCC(C)C1=NO
InChIInChI=1S/C9H15NO3S/c1-3-4-13-9(11)8-7(10-12)6(2)5-14-8/h6,8,12H,3-5H2,1-2H3
InChIKeyPIRBEJZJKBXKQW-UHFFFAOYSA-N
XLogP1.52
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 3-hydroxyimino-4-methylthiolane-2-carboxylate?
The IUPAC name of propyl 3-hydroxyimino-4-methylthiolane-2-carboxylate (CID 73444849) is propyl 3-hydroxyimino-4-methylthiolane-2-carboxylate.
What is the SMILES notation for propyl 3-hydroxyimino-4-methylthiolane-2-carboxylate?
The canonical SMILES for propyl 3-hydroxyimino-4-methylthiolane-2-carboxylate is CCCOC(=O)C1SCC(C)C1=NO.
What is the InChIKey of propyl 3-hydroxyimino-4-methylthiolane-2-carboxylate?
The InChIKey is PIRBEJZJKBXKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-3-4-13-9(11)8-7(10-12)6(2)5-14-8/h6,8,12H,3-5H2,1-2H3.
What are the key properties of propyl 3-hydroxyimino-4-methylthiolane-2-carboxylate?
propyl 3-hydroxyimino-4-methylthiolane-2-carboxylate has a molecular weight of 217.29 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-hydroxyimino-4-methylthiolane-2-carboxylate is sourced from PubChem (CID 73444849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).