6,6-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol

C17H25NO2S — CID 117070306

IUPAC6,6-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol
SMILESCN=S(=O)(CC1(O)CC2CC1C(C)(C)C2)c1ccccc1
InChIInChI=1S/C17H25NO2S/c1-16(2)10-13-9-15(16)17(19,11-13)12-21(20,18-3)14-7-5-4-6-8-14/h4-8,13,15,19H,9-12H2,1-3H3
InChIKeyLTWYLFYVYMBRSR-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.33
Rot. Bonds3

About 6,6-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol

6,6-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol (PubChem CID 117070306) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 6,6-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name6,6-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol
PubChem CID117070306
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name6,6-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol
SMILESCN=S(=O)(CC1(O)CC2CC1C(C)(C)C2)c1ccccc1
InChIInChI=1S/C17H25NO2S/c1-16(2)10-13-9-15(16)17(19,11-13)12-21(20,18-3)14-7-5-4-6-8-14/h4-8,13,15,19H,9-12H2,1-3H3
InChIKeyLTWYLFYVYMBRSR-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 6,6-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol (CID 117070306) is 6,6-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 6,6-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 6,6-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol is CN=S(=O)(CC1(O)CC2CC1C(C)(C)C2)c1ccccc1.
What is the InChIKey of 6,6-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol?
The InChIKey is LTWYLFYVYMBRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-16(2)10-13-9-15(16)17(19,11-13)12-21(20,18-3)14-7-5-4-6-8-14/h4-8,13,15,19H,9-12H2,1-3H3.
What are the key properties of 6,6-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol?
6,6-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 6,6-dimethyl-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 117070306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).