(2R,3R)-2-methyl-1-(2-nitrophenyl)sulfanyl-3-phenylaziridine

C15H14N2O2S — CID 12729317

IUPAC(2R,3R)-2-methyl-1-(2-nitrophenyl)sulfanyl-3-phenylaziridine
SMILESC[C@@H]1[C@@H](c2ccccc2)N1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O2S/c1-11-15(12-7-3-2-4-8-12)16(11)20-14-10-6-5-9-13(14)17(18)19/h2-11,15H,1H3/t11-,15+,16?/m1/s1
InChIKeyKOEBZSTVYFDNBP-LKCRCUOOSA-N
MW286.36 g/mol
LogP4.05
Rot. Bonds4

About (2R,3R)-2-methyl-1-(2-nitrophenyl)sulfanyl-3-phenylaziridine

(2R,3R)-2-methyl-1-(2-nitrophenyl)sulfanyl-3-phenylaziridine (PubChem CID 12729317) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-(2-nitrophenyl)sulfanyl-3-phenylaziridine.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-(2-nitrophenyl)sulfanyl-3-phenylaziridine
PubChem CID12729317
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name(2R,3R)-2-methyl-1-(2-nitrophenyl)sulfanyl-3-phenylaziridine
SMILESC[C@@H]1[C@@H](c2ccccc2)N1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O2S/c1-11-15(12-7-3-2-4-8-12)16(11)20-14-10-6-5-9-13(14)17(18)19/h2-11,15H,1H3/t11-,15+,16?/m1/s1
InChIKeyKOEBZSTVYFDNBP-LKCRCUOOSA-N
XLogP4.05
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (4S)-2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 89246773
sodium 2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 22137750
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
(2S,3S,4R,5R,6S)-2-methyl-6-(2-nitrophenyl)sulfanyloxane-3,4,5-triol
CID 125028457
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
1-(difluoromethylsulfanyl)-2-nitrobenzene
CID 131851739
2-(2-nitrophenyl)sulfanyl-3,4-dihydro-1H-isoquinoline
CID 2313415
S-(2-nitrophenyl) benzenecarbothioate
CID 88807973
(2R)-2-methyl-N-(2-nitrophenyl)sulfanylpyrrolidine-1-carboxamide
CID 90927012
[(2Z,4S,5R)-2-(2-nitrophenyl)sulfanylimino-3,4-diphenyl-1,3-thiazolidin-5-yl]-phenylmethanone
CID 15836821
2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-(2-nitrophenyl)sulfanyl-3-phenylaziridine?
The IUPAC name of (2R,3R)-2-methyl-1-(2-nitrophenyl)sulfanyl-3-phenylaziridine (CID 12729317) is (2R,3R)-2-methyl-1-(2-nitrophenyl)sulfanyl-3-phenylaziridine.
What is the SMILES notation for (2R,3R)-2-methyl-1-(2-nitrophenyl)sulfanyl-3-phenylaziridine?
The canonical SMILES for (2R,3R)-2-methyl-1-(2-nitrophenyl)sulfanyl-3-phenylaziridine is C[C@@H]1[C@@H](c2ccccc2)N1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R,3R)-2-methyl-1-(2-nitrophenyl)sulfanyl-3-phenylaziridine?
The InChIKey is KOEBZSTVYFDNBP-LKCRCUOOSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-11-15(12-7-3-2-4-8-12)16(11)20-14-10-6-5-9-13(14)17(18)19/h2-11,15H,1H3/t11-,15+,16?/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-(2-nitrophenyl)sulfanyl-3-phenylaziridine?
(2R,3R)-2-methyl-1-(2-nitrophenyl)sulfanyl-3-phenylaziridine has a molecular weight of 286.36 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-(2-nitrophenyl)sulfanyl-3-phenylaziridine is sourced from PubChem (CID 12729317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).