(1R,2R,4S)-4-methyl-6-methylidene-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.2]octan-2-ol

C18H25NO2S — CID 15276042

IUPAC(1R,2R,4S)-4-methyl-6-methylidene-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.2]octan-2-ol
SMILESC=C1C[C@]2(C)CC[C@H]1[C@@](O)(CS(=O)(=NC)c1ccccc1)C2
InChIInChI=1S/C18H25NO2S/c1-14-11-17(2)10-9-16(14)18(20,12-17)13-22(21,19-3)15-7-5-4-6-8-15/h4-8,16,20H,1,9-13H2,2-3H3/t16-,17+,18+,22?/m1/s1
InChIKeyBEDOXNPCQZRUQI-FHSMGZOOSA-N
MW319.47 g/mol
LogP3.64
Rot. Bonds3

About (1R,2R,4S)-4-methyl-6-methylidene-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.2]octan-2-ol

(1R,2R,4S)-4-methyl-6-methylidene-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.2]octan-2-ol (PubChem CID 15276042) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is (1R,2R,4S)-4-methyl-6-methylidene-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.2]octan-2-ol.

Molecular Properties

Compound Name(1R,2R,4S)-4-methyl-6-methylidene-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.2]octan-2-ol
PubChem CID15276042
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC Name(1R,2R,4S)-4-methyl-6-methylidene-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.2]octan-2-ol
SMILESC=C1C[C@]2(C)CC[C@H]1[C@@](O)(CS(=O)(=NC)c1ccccc1)C2
InChIInChI=1S/C18H25NO2S/c1-14-11-17(2)10-9-16(14)18(20,12-17)13-22(21,19-3)15-7-5-4-6-8-15/h4-8,16,20H,1,9-13H2,2-3H3/t16-,17+,18+,22?/m1/s1
InChIKeyBEDOXNPCQZRUQI-FHSMGZOOSA-N
XLogP3.64
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-4-methyl-6-methylidene-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.2]octan-2-ol?
The IUPAC name of (1R,2R,4S)-4-methyl-6-methylidene-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.2]octan-2-ol (CID 15276042) is (1R,2R,4S)-4-methyl-6-methylidene-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.2]octan-2-ol.
What is the SMILES notation for (1R,2R,4S)-4-methyl-6-methylidene-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.2]octan-2-ol?
The canonical SMILES for (1R,2R,4S)-4-methyl-6-methylidene-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.2]octan-2-ol is C=C1C[C@]2(C)CC[C@H]1[C@@](O)(CS(=O)(=NC)c1ccccc1)C2.
What is the InChIKey of (1R,2R,4S)-4-methyl-6-methylidene-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.2]octan-2-ol?
The InChIKey is BEDOXNPCQZRUQI-FHSMGZOOSA-N. The full InChI is InChI=1S/C18H25NO2S/c1-14-11-17(2)10-9-16(14)18(20,12-17)13-22(21,19-3)15-7-5-4-6-8-15/h4-8,16,20H,1,9-13H2,2-3H3/t16-,17+,18+,22?/m1/s1.
What are the key properties of (1R,2R,4S)-4-methyl-6-methylidene-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.2]octan-2-ol?
(1R,2R,4S)-4-methyl-6-methylidene-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.2]octan-2-ol has a molecular weight of 319.47 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-4-methyl-6-methylidene-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.2]octan-2-ol is sourced from PubChem (CID 15276042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).