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

C17H17NO3S — CID 10245181

IUPACmethyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-phenylaziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccccc2)N1S(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17NO3S/c1-12-8-10-14(11-9-12)22(20)18-15(16(18)17(19)21-2)13-6-4-3-5-7-13/h3-11,15-16H,1-2H3/t15-,16-,18?,22?/m0/s1
InChIKeyUMPUHHVBBMHJPU-RVOGRPJXSA-N
MW315.39 g/mol
LogP2.62
Rot. Bonds4

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

methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-phenylaziridine-2-carboxylate (PubChem CID 10245181) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-phenylaziridine-2-carboxylate
PubChem CID10245181
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Namemethyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-phenylaziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](c2ccccc2)N1S(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17NO3S/c1-12-8-10-14(11-9-12)22(20)18-15(16(18)17(19)21-2)13-6-4-3-5-7-13/h3-11,15-16H,1-2H3/t15-,16-,18?,22?/m0/s1
InChIKeyUMPUHHVBBMHJPU-RVOGRPJXSA-N
XLogP2.62
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.62
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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Related Compounds

Methyl 2-[(4-methylphenyl)sulfonyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate
CID 2946735
Ethyl 2-tosyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 50925116
Methyl 1-benzyl-3-phenylaziridine-2-carboxylate
CID 15749601
Methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 11325007
Dwkzwchktszxga-uhfffaoysa-
CID 15306355
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-phenyl-2-aziridinecarboxylate
CID 15710276
methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate
CID 5469132
Tert-butyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11689682
tert-butyl (2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 12964593
methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 100991714
methyl (2S,3R)-1-(4-methylphenyl)sulfinyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 100991717
Diethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 102409788

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-phenylaziridine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-phenylaziridine-2-carboxylate (CID 10245181) is methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-phenylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-phenylaziridine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-phenylaziridine-2-carboxylate is COC(=O)[C@@H]1[C@H](c2ccccc2)N1S(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-phenylaziridine-2-carboxylate?
The InChIKey is UMPUHHVBBMHJPU-RVOGRPJXSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-12-8-10-14(11-9-12)22(20)18-15(16(18)17(19)21-2)13-6-4-3-5-7-13/h3-11,15-16H,1-2H3/t15-,16-,18?,22?/m0/s1.
What are the key properties of methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-phenylaziridine-2-carboxylate?
methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-phenylaziridine-2-carboxylate has a molecular weight of 315.39 g/mol, XLogP of 2.62, 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-phenylaziridine-2-carboxylate is sourced from PubChem (CID 10245181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).