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

C7H11NO3S — CID 18434579

IUPACmethyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate
SMILESCOC(=O)C1SCC(C)/C1=N\O
InChIInChI=1S/C7H11NO3S/c1-4-3-12-6(5(4)8-10)7(9)11-2/h4,6,10H,3H2,1-2H3/b8-5+
InChIKeyQQOBMOCCMLEMQB-VMPITWQZSA-N
MW189.24 g/mol
LogP0.74
Rot. Bonds1

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

methyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate (PubChem CID 18434579) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is methyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate
PubChem CID18434579
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Namemethyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate
SMILESCOC(=O)C1SCC(C)/C1=N\O
InChIInChI=1S/C7H11NO3S/c1-4-3-12-6(5(4)8-10)7(9)11-2/h4,6,10H,3H2,1-2H3/b8-5+
InChIKeyQQOBMOCCMLEMQB-VMPITWQZSA-N
XLogP0.74
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.74
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 methyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate?
The IUPAC name of methyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate (CID 18434579) is methyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate.
What is the SMILES notation for methyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate?
The canonical SMILES for methyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate is COC(=O)C1SCC(C)/C1=N\O.
What is the InChIKey of methyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate?
The InChIKey is QQOBMOCCMLEMQB-VMPITWQZSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-4-3-12-6(5(4)8-10)7(9)11-2/h4,6,10H,3H2,1-2H3/b8-5+.
What are the key properties of methyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate?
methyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate has a molecular weight of 189.24 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-hydroxyimino-4-methylthiolane-2-carboxylate is sourced from PubChem (CID 18434579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).