propyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate

C9H15NO3S — CID 18434801

IUPACpropyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate
SMILESCCCOC(=O)C1SCC(C)/C1=N\O
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/b10-7+
InChIKeyPIRBEJZJKBXKQW-JXMROGBWSA-N
MW217.29 g/mol
LogP1.52
Rot. Bonds3

About propyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate

propyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate (PubChem CID 18434801) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is propyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate.

Molecular Properties

Compound Namepropyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate
PubChem CID18434801
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Namepropyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate
SMILESCCCOC(=O)C1SCC(C)/C1=N\O
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/b10-7+
InChIKeyPIRBEJZJKBXKQW-JXMROGBWSA-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 (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate?
The IUPAC name of propyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate (CID 18434801) is propyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate.
What is the SMILES notation for propyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate?
The canonical SMILES for propyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate is CCCOC(=O)C1SCC(C)/C1=N\O.
What is the InChIKey of propyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate?
The InChIKey is PIRBEJZJKBXKQW-JXMROGBWSA-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/b10-7+.
What are the key properties of propyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate?
propyl (3E)-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 (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate is sourced from PubChem (CID 18434801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).