methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-propan-2-ylaziridine-2-carboxylate

C14H19NO3S — CID 11778479

IUPACmethyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-propan-2-ylaziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(C)C)N1S(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO3S/c1-9(2)12-13(14(16)18-4)15(12)19(17)11-7-5-10(3)6-8-11/h5-9,12-13H,1-4H3/t12-,13-,15?,19?/m0/s1
InChIKeyVZDFNYPQZQITNT-DZZRYSCKSA-N
MW281.38 g/mol
LogP1.90
Rot. Bonds4

About methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-propan-2-ylaziridine-2-carboxylate

methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-propan-2-ylaziridine-2-carboxylate (PubChem CID 11778479) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-propan-2-ylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-propan-2-ylaziridine-2-carboxylate
PubChem CID11778479
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namemethyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-propan-2-ylaziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(C)C)N1S(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO3S/c1-9(2)12-13(14(16)18-4)15(12)19(17)11-7-5-10(3)6-8-11/h5-9,12-13H,1-4H3/t12-,13-,15?,19?/m0/s1
InChIKeyVZDFNYPQZQITNT-DZZRYSCKSA-N
XLogP1.90
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.90
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 (2S,3S)-1-(4-methylphenyl)sulfinyl-3-propan-2-ylaziridine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-propan-2-ylaziridine-2-carboxylate (CID 11778479) is methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-propan-2-ylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-propan-2-ylaziridine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-propan-2-ylaziridine-2-carboxylate is COC(=O)[C@@H]1[C@H](C(C)C)N1S(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-propan-2-ylaziridine-2-carboxylate?
The InChIKey is VZDFNYPQZQITNT-DZZRYSCKSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-9(2)12-13(14(16)18-4)15(12)19(17)11-7-5-10(3)6-8-11/h5-9,12-13H,1-4H3/t12-,13-,15?,19?/m0/s1.
What are the key properties of methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-propan-2-ylaziridine-2-carboxylate?
methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-propan-2-ylaziridine-2-carboxylate has a molecular weight of 281.38 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-propan-2-ylaziridine-2-carboxylate is sourced from PubChem (CID 11778479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).