methyl 4-hydroxyimino-5-phenylthiolane-3-carboxylate

C12H13NO3S — CID 88749731

IUPACmethyl 4-hydroxyimino-5-phenylthiolane-3-carboxylate
SMILESCOC(=O)C1CSC(c2ccccc2)C1=NO
InChIInChI=1S/C12H13NO3S/c1-16-12(14)9-7-17-11(10(9)13-15)8-5-3-2-4-6-8/h2-6,9,11,15H,7H2,1H3
InChIKeyRAWYOFQTXRJKNS-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.09
Rot. Bonds2

About methyl 4-hydroxyimino-5-phenylthiolane-3-carboxylate

methyl 4-hydroxyimino-5-phenylthiolane-3-carboxylate (PubChem CID 88749731) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is methyl 4-hydroxyimino-5-phenylthiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxyimino-5-phenylthiolane-3-carboxylate
PubChem CID88749731
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Namemethyl 4-hydroxyimino-5-phenylthiolane-3-carboxylate
SMILESCOC(=O)C1CSC(c2ccccc2)C1=NO
InChIInChI=1S/C12H13NO3S/c1-16-12(14)9-7-17-11(10(9)13-15)8-5-3-2-4-6-8/h2-6,9,11,15H,7H2,1H3
InChIKeyRAWYOFQTXRJKNS-UHFFFAOYSA-N
XLogP2.09
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.09
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 4-hydroxyimino-5-phenylthiolane-3-carboxylate?
The IUPAC name of methyl 4-hydroxyimino-5-phenylthiolane-3-carboxylate (CID 88749731) is methyl 4-hydroxyimino-5-phenylthiolane-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxyimino-5-phenylthiolane-3-carboxylate?
The canonical SMILES for methyl 4-hydroxyimino-5-phenylthiolane-3-carboxylate is COC(=O)C1CSC(c2ccccc2)C1=NO.
What is the InChIKey of methyl 4-hydroxyimino-5-phenylthiolane-3-carboxylate?
The InChIKey is RAWYOFQTXRJKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-16-12(14)9-7-17-11(10(9)13-15)8-5-3-2-4-6-8/h2-6,9,11,15H,7H2,1H3.
What are the key properties of methyl 4-hydroxyimino-5-phenylthiolane-3-carboxylate?
methyl 4-hydroxyimino-5-phenylthiolane-3-carboxylate has a molecular weight of 251.31 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxyimino-5-phenylthiolane-3-carboxylate is sourced from PubChem (CID 88749731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).