(1R,4S)-3,3-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol

C17H25NO2S — CID 134983164

IUPAC(1R,4S)-3,3-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol
SMILESCN=S(=O)(CC1(O)[C@@H]2CC[C@@H](C2)C1(C)C)c1ccccc1
InChIInChI=1S/C17H25NO2S/c1-16(2)13-9-10-14(11-13)17(16,19)12-21(20,18-3)15-7-5-4-6-8-15/h4-8,13-14,19H,9-12H2,1-3H3/t13-,14+,17?,21?/m0/s1
InChIKeyZRDFVRKUFBAQIZ-QMCKKVTOSA-N
MW307.46 g/mol
LogP3.33
Rot. Bonds3

About (1R,4S)-3,3-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol

(1R,4S)-3,3-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol (PubChem CID 134983164) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is (1R,4S)-3,3-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,4S)-3,3-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol
PubChem CID134983164
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name(1R,4S)-3,3-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol
SMILESCN=S(=O)(CC1(O)[C@@H]2CC[C@@H](C2)C1(C)C)c1ccccc1
InChIInChI=1S/C17H25NO2S/c1-16(2)13-9-10-14(11-13)17(16,19)12-21(20,18-3)15-7-5-4-6-8-15/h4-8,13-14,19H,9-12H2,1-3H3/t13-,14+,17?,21?/m0/s1
InChIKeyZRDFVRKUFBAQIZ-QMCKKVTOSA-N
XLogP3.33
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,4S)-3,3-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

2-Allyl-2-methyl-1-((phenylsulfinyl)methyl)cyclohexanol
CID 363790
(1S,3R,4S,5R)-1,4-dimethyl-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[3.2.0]heptan-3-ol
CID 25223648
(1R,2R,4S)-4-methyl-6-methylidene-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.2]octan-2-ol
CID 15276042
(1S,2S,4R)-4-methyl-6-methylidene-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.2]octan-2-ol
CID 15276043
(3R,4R)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol
CID 25041900
(3S,4S)-3-[(N-methyl-S-phenylsulfonimidoyl)methyl]dispiro[3.0.45.34]dodecan-3-ol
CID 25041901
2,2-dimethyl-8-[(N-methyl-S-phenylsulfonimidoyl)methyl]spiro[2.5]octan-8-ol
CID 134877846
(1S,4R)-2-[1-(N-methyl-S-phenylsulfonimidoyl)ethyl]bicyclo[2.2.1]heptan-2-ol
CID 134886734
2-[(E)-1-bromo-2-phenylsulfanylethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 134936002
2-[(E)-1-iodo-2-phenylsulfanylethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 134936003
(1R,2R,4R)-2-[(E)-1-iodo-2-[(R)-phenylsulfinyl]ethenyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 139119559
(1S,2R,4R)-1-[(4-fluorophenyl)sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 102446232

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-3,3-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,4S)-3,3-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol (CID 134983164) is (1R,4S)-3,3-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,4S)-3,3-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,4S)-3,3-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol is CN=S(=O)(CC1(O)[C@@H]2CC[C@@H](C2)C1(C)C)c1ccccc1.
What is the InChIKey of (1R,4S)-3,3-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol?
The InChIKey is ZRDFVRKUFBAQIZ-QMCKKVTOSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-16(2)13-9-10-14(11-13)17(16,19)12-21(20,18-3)15-7-5-4-6-8-15/h4-8,13-14,19H,9-12H2,1-3H3/t13-,14+,17?,21?/m0/s1.
What are the key properties of (1R,4S)-3,3-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol?
(1R,4S)-3,3-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol has a molecular weight of 307.46 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-3,3-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 134983164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).