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

C26H41NO3S — CID 5469132

IUPACmethyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate
SMILESCCCCCCCCCCCCC/C=C/[C@H]1[C@@H](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+/t24-,25-,27?,31?/m0/s1
InChIKeyAZKUUQNZEQUQCQ-QAIYWERISA-N
MW447.69 g/mol
LogP6.50
Rot. Bonds16

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

methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate (PubChem CID 5469132) has the molecular formula C26H41NO3S and a molecular weight of 447.69 g/mol. Its IUPAC name is methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate
PubChem CID5469132
Molecular FormulaC26H41NO3S
Molecular Weight447.69 g/mol
Exact Mass447.28
IUPAC Namemethyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate
SMILESCCCCCCCCCCCCC/C=C/[C@H]1[C@@H](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+/t24-,25-,27?,31?/m0/s1
InChIKeyAZKUUQNZEQUQCQ-QAIYWERISA-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'}

Analyze methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-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,3S)-1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate (CID 5469132) is methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate is CCCCCCCCCCCCC/C=C/[C@H]1[C@@H](C(=O)OC)N1S(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate?
The InChIKey is AZKUUQNZEQUQCQ-QAIYWERISA-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+/t24-,25-,27?,31?/m0/s1.
What are the key properties of methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate?
methyl (2S,3S)-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 (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate is sourced from PubChem (CID 5469132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).