(2,4,6-trichlorophenyl) 4-methyl-2-sulfanylidenepyrrolidine-3-carboxylate

C12H10Cl3NO2S — CID 139819398

IUPAC(2,4,6-trichlorophenyl) 4-methyl-2-sulfanylidenepyrrolidine-3-carboxylate
SMILESCC1CNC(=S)C1C(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl3NO2S/c1-5-4-16-11(19)9(5)12(17)18-10-7(14)2-6(13)3-8(10)15/h2-3,5,9H,4H2,1H3,(H,16,19)
InChIKeyCRHIRNGDHJYJKS-UHFFFAOYSA-N
MW338.64 g/mol
LogP3.74
Rot. Bonds2

About (2,4,6-trichlorophenyl) 4-methyl-2-sulfanylidenepyrrolidine-3-carboxylate

(2,4,6-trichlorophenyl) 4-methyl-2-sulfanylidenepyrrolidine-3-carboxylate (PubChem CID 139819398) has the molecular formula C12H10Cl3NO2S and a molecular weight of 338.64 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 4-methyl-2-sulfanylidenepyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) 4-methyl-2-sulfanylidenepyrrolidine-3-carboxylate
PubChem CID139819398
Molecular FormulaC12H10Cl3NO2S
Molecular Weight338.64 g/mol
Exact Mass336.95
IUPAC Name(2,4,6-trichlorophenyl) 4-methyl-2-sulfanylidenepyrrolidine-3-carboxylate
SMILESCC1CNC(=S)C1C(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl3NO2S/c1-5-4-16-11(19)9(5)12(17)18-10-7(14)2-6(13)3-8(10)15/h2-3,5,9H,4H2,1H3,(H,16,19)
InChIKeyCRHIRNGDHJYJKS-UHFFFAOYSA-N
XLogP3.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.64
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) 4-methyl-2-sulfanylidenepyrrolidine-3-carboxylate?
The IUPAC name of (2,4,6-trichlorophenyl) 4-methyl-2-sulfanylidenepyrrolidine-3-carboxylate (CID 139819398) is (2,4,6-trichlorophenyl) 4-methyl-2-sulfanylidenepyrrolidine-3-carboxylate.
What is the SMILES notation for (2,4,6-trichlorophenyl) 4-methyl-2-sulfanylidenepyrrolidine-3-carboxylate?
The canonical SMILES for (2,4,6-trichlorophenyl) 4-methyl-2-sulfanylidenepyrrolidine-3-carboxylate is CC1CNC(=S)C1C(=O)Oc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of (2,4,6-trichlorophenyl) 4-methyl-2-sulfanylidenepyrrolidine-3-carboxylate?
The InChIKey is CRHIRNGDHJYJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl3NO2S/c1-5-4-16-11(19)9(5)12(17)18-10-7(14)2-6(13)3-8(10)15/h2-3,5,9H,4H2,1H3,(H,16,19).
What are the key properties of (2,4,6-trichlorophenyl) 4-methyl-2-sulfanylidenepyrrolidine-3-carboxylate?
(2,4,6-trichlorophenyl) 4-methyl-2-sulfanylidenepyrrolidine-3-carboxylate has a molecular weight of 338.64 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) 4-methyl-2-sulfanylidenepyrrolidine-3-carboxylate is sourced from PubChem (CID 139819398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).