(1R,5S)-1-[(Z)-2-iodoethenyl]-4,4-dimethyl-3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane

C15H18INO3S — CID 134956143

IUPAC(1R,5S)-1-[(Z)-2-iodoethenyl]-4,4-dimethyl-3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane
SMILESCc1ccc(S(=O)(=O)N2C[C@@]3(/C=C\I)O[C@H]3C2(C)C)cc1
InChIInChI=1S/C15H18INO3S/c1-11-4-6-12(7-5-11)21(18,19)17-10-15(8-9-16)13(20-15)14(17,2)3/h4-9,13H,10H2,1-3H3/b9-8-/t13-,15+/m0/s1
InChIKeyKRJFJCFBIGGVPS-YPSPLPASSA-N
MW419.28 g/mol
LogP2.86
Rot. Bonds3

About (1R,5S)-1-[(Z)-2-iodoethenyl]-4,4-dimethyl-3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane

(1R,5S)-1-[(Z)-2-iodoethenyl]-4,4-dimethyl-3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane (PubChem CID 134956143) has the molecular formula C15H18INO3S and a molecular weight of 419.28 g/mol. Its IUPAC name is (1R,5S)-1-[(Z)-2-iodoethenyl]-4,4-dimethyl-3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-1-[(Z)-2-iodoethenyl]-4,4-dimethyl-3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane
PubChem CID134956143
Molecular FormulaC15H18INO3S
Molecular Weight419.28 g/mol
Exact Mass419.01
IUPAC Name(1R,5S)-1-[(Z)-2-iodoethenyl]-4,4-dimethyl-3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane
SMILESCc1ccc(S(=O)(=O)N2C[C@@]3(/C=C\I)O[C@H]3C2(C)C)cc1
InChIInChI=1S/C15H18INO3S/c1-11-4-6-12(7-5-11)21(18,19)17-10-15(8-9-16)13(20-15)14(17,2)3/h4-9,13H,10H2,1-3H3/b9-8-/t13-,15+/m0/s1
InChIKeyKRJFJCFBIGGVPS-YPSPLPASSA-N
XLogP2.86
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
CID 134896821
2,2,5,5-tetramethyl-1-(4-methylphenyl)sulfonylpiperazine
CID 82251742
(4S)-4-hydroxy-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-one
CID 101404102
methyl (1R,4S,6S)-4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 132548314
1,5-dimethyl-6-(4-methylphenyl)sulfonyl-4-oxa-6-azatricyclo[3.3.1.02,8]nonane
CID 135020322
1,6-dimethyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.0]octane
CID 90482026
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
2-methyl-2-(2-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 134927022
(3S,5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylic acid
CID 91087239
ethyl 1-(4-methylphenyl)sulfonyl-2-(2-methylpropanoyl)aziridine-2-carboxylate
CID 135068721
trimethyl-[(Z)-2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-1-yl]ethenyl]silane
CID 102078814
(1R,3R,5S,7S)-1,7-dimethyl-8-(4-methylphenyl)sulfonyl-4-oxa-8-azatricyclo[5.1.0.03,5]octane
CID 11522162

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-[(Z)-2-iodoethenyl]-4,4-dimethyl-3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-1-[(Z)-2-iodoethenyl]-4,4-dimethyl-3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane (CID 134956143) is (1R,5S)-1-[(Z)-2-iodoethenyl]-4,4-dimethyl-3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-1-[(Z)-2-iodoethenyl]-4,4-dimethyl-3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-1-[(Z)-2-iodoethenyl]-4,4-dimethyl-3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane is Cc1ccc(S(=O)(=O)N2C[C@@]3(/C=C\I)O[C@H]3C2(C)C)cc1.
What is the InChIKey of (1R,5S)-1-[(Z)-2-iodoethenyl]-4,4-dimethyl-3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane?
The InChIKey is KRJFJCFBIGGVPS-YPSPLPASSA-N. The full InChI is InChI=1S/C15H18INO3S/c1-11-4-6-12(7-5-11)21(18,19)17-10-15(8-9-16)13(20-15)14(17,2)3/h4-9,13H,10H2,1-3H3/b9-8-/t13-,15+/m0/s1.
What are the key properties of (1R,5S)-1-[(Z)-2-iodoethenyl]-4,4-dimethyl-3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane?
(1R,5S)-1-[(Z)-2-iodoethenyl]-4,4-dimethyl-3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane has a molecular weight of 419.28 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-[(Z)-2-iodoethenyl]-4,4-dimethyl-3-(4-methylphenyl)sulfonyl-6-oxa-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 134956143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).