methyl 1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate

C26H41NO3S — CID 6385137

IUPACmethyl 1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate
SMILESCCCCCCCCCCCCC/C=C/C1C(C(=O)OC)N1S(=O)c1ccc(C)cc1
InChIInChI=1S/C26H41NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-25(26(28)30-3)27(24)31(29)23-20-18-22(2)19-21-23/h16-21,24-25H,4-15H2,1-3H3/b17-16+
InChIKeyAZKUUQNZEQUQCQ-WUKNDPDISA-N
MW447.69 g/mol
LogP6.50
Rot. Bonds16

About methyl 1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate

methyl 1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate (PubChem CID 6385137) has the molecular formula C26H41NO3S and a molecular weight of 447.69 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate
PubChem CID6385137
Molecular FormulaC26H41NO3S
Molecular Weight447.69 g/mol
Exact Mass447.28
IUPAC Namemethyl 1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate
SMILESCCCCCCCCCCCCC/C=C/C1C(C(=O)OC)N1S(=O)c1ccc(C)cc1
InChIInChI=1S/C26H41NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-25(26(28)30-3)27(24)31(29)23-20-18-22(2)19-21-23/h16-21,24-25H,4-15H2,1-3H3/b17-16+
InChIKeyAZKUUQNZEQUQCQ-WUKNDPDISA-N
XLogP6.50
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.69
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate (CID 6385137) is methyl 1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate is CCCCCCCCCCCCC/C=C/C1C(C(=O)OC)N1S(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate?
The InChIKey is AZKUUQNZEQUQCQ-WUKNDPDISA-N. The full InChI is InChI=1S/C26H41NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-25(26(28)30-3)27(24)31(29)23-20-18-22(2)19-21-23/h16-21,24-25H,4-15H2,1-3H3/b17-16+.
What are the key properties of methyl 1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate?
methyl 1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate has a molecular weight of 447.69 g/mol, XLogP of 6.50, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate is sourced from PubChem (CID 6385137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).