methyl (2R)-2-chloro-3-oxothiophene-2-carboxylate

C6H5ClO3S — CID 86313585

IUPACmethyl (2R)-2-chloro-3-oxothiophene-2-carboxylate
SMILESCOC(=O)[C@@]1(Cl)SC=CC1=O
InChIInChI=1S/C6H5ClO3S/c1-10-5(9)6(7)4(8)2-3-11-6/h2-3H,1H3/t6-/m0/s1
InChIKeyUPPIGVQUNSWIIL-LURJTMIESA-N
MW192.62 g/mol
LogP0.92
Rot. Bonds1

About methyl (2R)-2-chloro-3-oxothiophene-2-carboxylate

methyl (2R)-2-chloro-3-oxothiophene-2-carboxylate (PubChem CID 86313585) has the molecular formula C6H5ClO3S and a molecular weight of 192.62 g/mol. Its IUPAC name is methyl (2R)-2-chloro-3-oxothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-chloro-3-oxothiophene-2-carboxylate
PubChem CID86313585
Molecular FormulaC6H5ClO3S
Molecular Weight192.62 g/mol
Exact Mass191.96
IUPAC Namemethyl (2R)-2-chloro-3-oxothiophene-2-carboxylate
SMILESCOC(=O)[C@@]1(Cl)SC=CC1=O
InChIInChI=1S/C6H5ClO3S/c1-10-5(9)6(7)4(8)2-3-11-6/h2-3H,1H3/t6-/m0/s1
InChIKeyUPPIGVQUNSWIIL-LURJTMIESA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.62
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-chloro-3-oxothiophene-2-carboxylate?
The IUPAC name of methyl (2R)-2-chloro-3-oxothiophene-2-carboxylate (CID 86313585) is methyl (2R)-2-chloro-3-oxothiophene-2-carboxylate.
What is the SMILES notation for methyl (2R)-2-chloro-3-oxothiophene-2-carboxylate?
The canonical SMILES for methyl (2R)-2-chloro-3-oxothiophene-2-carboxylate is COC(=O)[C@@]1(Cl)SC=CC1=O.
What is the InChIKey of methyl (2R)-2-chloro-3-oxothiophene-2-carboxylate?
The InChIKey is UPPIGVQUNSWIIL-LURJTMIESA-N. The full InChI is InChI=1S/C6H5ClO3S/c1-10-5(9)6(7)4(8)2-3-11-6/h2-3H,1H3/t6-/m0/s1.
What are the key properties of methyl (2R)-2-chloro-3-oxothiophene-2-carboxylate?
methyl (2R)-2-chloro-3-oxothiophene-2-carboxylate has a molecular weight of 192.62 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-chloro-3-oxothiophene-2-carboxylate is sourced from PubChem (CID 86313585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).