methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-phenylsulfanylaziridine-2-carboxylate

C16H13Cl2NO2S — CID 10641827

IUPACmethyl (2S,3R)-3-(2,6-dichlorophenyl)-2-phenylsulfanylaziridine-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)N[C@@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C16H13Cl2NO2S/c1-21-15(20)16(22-10-6-3-2-4-7-10)14(19-16)13-11(17)8-5-9-12(13)18/h2-9,14,19H,1H3/t14-,16+/m1/s1
InChIKeyFMDJTOOIUXDTIL-ZBFHGGJFSA-N
MW354.26 g/mol
LogP4.30
Rot. Bonds4

About methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-phenylsulfanylaziridine-2-carboxylate

methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-phenylsulfanylaziridine-2-carboxylate (PubChem CID 10641827) has the molecular formula C16H13Cl2NO2S and a molecular weight of 354.26 g/mol. Its IUPAC name is methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-phenylsulfanylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(2,6-dichlorophenyl)-2-phenylsulfanylaziridine-2-carboxylate
PubChem CID10641827
Molecular FormulaC16H13Cl2NO2S
Molecular Weight354.26 g/mol
Exact Mass353.00
IUPAC Namemethyl (2S,3R)-3-(2,6-dichlorophenyl)-2-phenylsulfanylaziridine-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)N[C@@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C16H13Cl2NO2S/c1-21-15(20)16(22-10-6-3-2-4-7-10)14(19-16)13-11(17)8-5-9-12(13)18/h2-9,14,19H,1H3/t14-,16+/m1/s1
InChIKeyFMDJTOOIUXDTIL-ZBFHGGJFSA-N
XLogP4.30
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-phenylsulfanylaziridine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-phenylsulfanylaziridine-2-carboxylate (CID 10641827) is methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-phenylsulfanylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-phenylsulfanylaziridine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-phenylsulfanylaziridine-2-carboxylate is COC(=O)[C@]1(Sc2ccccc2)N[C@@H]1c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-phenylsulfanylaziridine-2-carboxylate?
The InChIKey is FMDJTOOIUXDTIL-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H13Cl2NO2S/c1-21-15(20)16(22-10-6-3-2-4-7-10)14(19-16)13-11(17)8-5-9-12(13)18/h2-9,14,19H,1H3/t14-,16+/m1/s1.
What are the key properties of methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-phenylsulfanylaziridine-2-carboxylate?
methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-phenylsulfanylaziridine-2-carboxylate has a molecular weight of 354.26 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-phenylsulfanylaziridine-2-carboxylate is sourced from PubChem (CID 10641827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).