methyl 2-(2,3-difluoro-4-methylphenyl)-4-oxothiolane-3-carboxylate

C13H12F2O3S — CID 58191367

IUPACmethyl 2-(2,3-difluoro-4-methylphenyl)-4-oxothiolane-3-carboxylate
SMILESCOC(=O)C1C(=O)CSC1c1ccc(C)c(F)c1F
InChIInChI=1S/C13H12F2O3S/c1-6-3-4-7(11(15)10(6)14)12-9(13(17)18-2)8(16)5-19-12/h3-4,9,12H,5H2,1-2H3
InChIKeySWNUXHKIGAEKAA-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.42
Rot. Bonds2

About methyl 2-(2,3-difluoro-4-methylphenyl)-4-oxothiolane-3-carboxylate

methyl 2-(2,3-difluoro-4-methylphenyl)-4-oxothiolane-3-carboxylate (PubChem CID 58191367) has the molecular formula C13H12F2O3S and a molecular weight of 286.30 g/mol. Its IUPAC name is methyl 2-(2,3-difluoro-4-methylphenyl)-4-oxothiolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,3-difluoro-4-methylphenyl)-4-oxothiolane-3-carboxylate
PubChem CID58191367
Molecular FormulaC13H12F2O3S
Molecular Weight286.30 g/mol
Exact Mass286.05
IUPAC Namemethyl 2-(2,3-difluoro-4-methylphenyl)-4-oxothiolane-3-carboxylate
SMILESCOC(=O)C1C(=O)CSC1c1ccc(C)c(F)c1F
InChIInChI=1S/C13H12F2O3S/c1-6-3-4-7(11(15)10(6)14)12-9(13(17)18-2)8(16)5-19-12/h3-4,9,12H,5H2,1-2H3
InChIKeySWNUXHKIGAEKAA-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-difluoro-4-methylphenyl)-4-oxothiolane-3-carboxylate?
The IUPAC name of methyl 2-(2,3-difluoro-4-methylphenyl)-4-oxothiolane-3-carboxylate (CID 58191367) is methyl 2-(2,3-difluoro-4-methylphenyl)-4-oxothiolane-3-carboxylate.
What is the SMILES notation for methyl 2-(2,3-difluoro-4-methylphenyl)-4-oxothiolane-3-carboxylate?
The canonical SMILES for methyl 2-(2,3-difluoro-4-methylphenyl)-4-oxothiolane-3-carboxylate is COC(=O)C1C(=O)CSC1c1ccc(C)c(F)c1F.
What is the InChIKey of methyl 2-(2,3-difluoro-4-methylphenyl)-4-oxothiolane-3-carboxylate?
The InChIKey is SWNUXHKIGAEKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2O3S/c1-6-3-4-7(11(15)10(6)14)12-9(13(17)18-2)8(16)5-19-12/h3-4,9,12H,5H2,1-2H3.
What are the key properties of methyl 2-(2,3-difluoro-4-methylphenyl)-4-oxothiolane-3-carboxylate?
methyl 2-(2,3-difluoro-4-methylphenyl)-4-oxothiolane-3-carboxylate has a molecular weight of 286.30 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-difluoro-4-methylphenyl)-4-oxothiolane-3-carboxylate is sourced from PubChem (CID 58191367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).