methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-(3-methoxy-3-oxopropyl)sulfanylaziridine-2-carboxylate

C14H15Cl2NO4S — CID 134983994

IUPACmethyl (2S,3R)-3-(2,6-dichlorophenyl)-2-(3-methoxy-3-oxopropyl)sulfanylaziridine-2-carboxylate
SMILESCOC(=O)CCS[C@@]1(C(=O)OC)N[C@@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C14H15Cl2NO4S/c1-20-10(18)6-7-22-14(13(19)21-2)12(17-14)11-8(15)4-3-5-9(11)16/h3-5,12,17H,6-7H2,1-2H3/t12-,14+/m1/s1
InChIKeyYIRBJBRXSDIJAQ-OCCSQVGLSA-N
MW364.25 g/mol
LogP2.80
Rot. Bonds6

About methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-(3-methoxy-3-oxopropyl)sulfanylaziridine-2-carboxylate

methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-(3-methoxy-3-oxopropyl)sulfanylaziridine-2-carboxylate (PubChem CID 134983994) has the molecular formula C14H15Cl2NO4S and a molecular weight of 364.25 g/mol. Its IUPAC name is methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-(3-methoxy-3-oxopropyl)sulfanylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(2,6-dichlorophenyl)-2-(3-methoxy-3-oxopropyl)sulfanylaziridine-2-carboxylate
PubChem CID134983994
Molecular FormulaC14H15Cl2NO4S
Molecular Weight364.25 g/mol
Exact Mass363.01
IUPAC Namemethyl (2S,3R)-3-(2,6-dichlorophenyl)-2-(3-methoxy-3-oxopropyl)sulfanylaziridine-2-carboxylate
SMILESCOC(=O)CCS[C@@]1(C(=O)OC)N[C@@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C14H15Cl2NO4S/c1-20-10(18)6-7-22-14(13(19)21-2)12(17-14)11-8(15)4-3-5-9(11)16/h3-5,12,17H,6-7H2,1-2H3/t12-,14+/m1/s1
InChIKeyYIRBJBRXSDIJAQ-OCCSQVGLSA-N
XLogP2.80
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-(3-methoxy-3-oxopropyl)sulfanylaziridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-(3-methoxy-3-oxopropyl)sulfanylaziridine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-(3-methoxy-3-oxopropyl)sulfanylaziridine-2-carboxylate (CID 134983994) is methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-(3-methoxy-3-oxopropyl)sulfanylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-(3-methoxy-3-oxopropyl)sulfanylaziridine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-(3-methoxy-3-oxopropyl)sulfanylaziridine-2-carboxylate is COC(=O)CCS[C@@]1(C(=O)OC)N[C@@H]1c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-(3-methoxy-3-oxopropyl)sulfanylaziridine-2-carboxylate?
The InChIKey is YIRBJBRXSDIJAQ-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H15Cl2NO4S/c1-20-10(18)6-7-22-14(13(19)21-2)12(17-14)11-8(15)4-3-5-9(11)16/h3-5,12,17H,6-7H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-(3-methoxy-3-oxopropyl)sulfanylaziridine-2-carboxylate?
methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-(3-methoxy-3-oxopropyl)sulfanylaziridine-2-carboxylate has a molecular weight of 364.25 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-(3-methoxy-3-oxopropyl)sulfanylaziridine-2-carboxylate is sourced from PubChem (CID 134983994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).