methyl 1-(4-methylphenyl)sulfinylaziridine-2-carboxylate

C11H13NO3S — CID 19067230

IUPACmethyl 1-(4-methylphenyl)sulfinylaziridine-2-carboxylate
SMILESCOC(=O)C1CN1S(=O)c1ccc(C)cc1
InChIInChI=1S/C11H13NO3S/c1-8-3-5-9(6-4-8)16(14)12-7-10(12)11(13)15-2/h3-6,10H,7H2,1-2H3
InChIKeyUQDQVKXUBCWZQR-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.87
Rot. Bonds3

About methyl 1-(4-methylphenyl)sulfinylaziridine-2-carboxylate

methyl 1-(4-methylphenyl)sulfinylaziridine-2-carboxylate (PubChem CID 19067230) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)sulfinylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)sulfinylaziridine-2-carboxylate
PubChem CID19067230
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Namemethyl 1-(4-methylphenyl)sulfinylaziridine-2-carboxylate
SMILESCOC(=O)C1CN1S(=O)c1ccc(C)cc1
InChIInChI=1S/C11H13NO3S/c1-8-3-5-9(6-4-8)16(14)12-7-10(12)11(13)15-2/h3-6,10H,7H2,1-2H3
InChIKeyUQDQVKXUBCWZQR-UHFFFAOYSA-N
XLogP0.87
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(4-methylphenyl)sulfinylaziridine-2-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)sulfinylaziridine-2-carboxylate (CID 19067230) is methyl 1-(4-methylphenyl)sulfinylaziridine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)sulfinylaziridine-2-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)sulfinylaziridine-2-carboxylate is COC(=O)C1CN1S(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 1-(4-methylphenyl)sulfinylaziridine-2-carboxylate?
The InChIKey is UQDQVKXUBCWZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-8-3-5-9(6-4-8)16(14)12-7-10(12)11(13)15-2/h3-6,10H,7H2,1-2H3.
What are the key properties of methyl 1-(4-methylphenyl)sulfinylaziridine-2-carboxylate?
methyl 1-(4-methylphenyl)sulfinylaziridine-2-carboxylate has a molecular weight of 239.30 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)sulfinylaziridine-2-carboxylate is sourced from PubChem (CID 19067230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).