2,2-dimethyl-2λ4-thia-11-azatricyclo[10.7.2.13,10]docosane

C22H43NS — CID 134213239

IUPAC2,2-dimethyl-2λ4-thia-11-azatricyclo[10.7.2.13,10]docosane
SMILESCS1(C)C2CCCCCCCC(CC2)NC2CCCCCCC1C2
InChIInChI=1S/C22H43NS/c1-24(2)21-14-10-5-3-4-8-12-19(16-17-21)23-20-13-9-6-7-11-15-22(24)18-20/h19-23H,3-18H2,1-2H3
InChIKeyYZSRVCTXLFXWJB-UHFFFAOYSA-N
MW353.66 g/mol
LogP6.40
Rot. Bonds

About 2,2-dimethyl-2λ4-thia-11-azatricyclo[10.7.2.13,10]docosane

2,2-dimethyl-2λ4-thia-11-azatricyclo[10.7.2.13,10]docosane (PubChem CID 134213239) has the molecular formula C22H43NS and a molecular weight of 353.66 g/mol. Its IUPAC name is 2,2-dimethyl-2λ4-thia-11-azatricyclo[10.7.2.13,10]docosane.

Molecular Properties

Compound Name2,2-dimethyl-2λ4-thia-11-azatricyclo[10.7.2.13,10]docosane
PubChem CID134213239
Molecular FormulaC22H43NS
Molecular Weight353.66 g/mol
Exact Mass353.31
IUPAC Name2,2-dimethyl-2λ4-thia-11-azatricyclo[10.7.2.13,10]docosane
SMILESCS1(C)C2CCCCCCCC(CC2)NC2CCCCCCC1C2
InChIInChI=1S/C22H43NS/c1-24(2)21-14-10-5-3-4-8-12-19(16-17-21)23-20-13-9-6-7-11-15-22(24)18-20/h19-23H,3-18H2,1-2H3
InChIKeyYZSRVCTXLFXWJB-UHFFFAOYSA-N
XLogP6.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.66
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-2λ4-thia-11-azatricyclo[10.7.2.13,10]docosane?
The IUPAC name of 2,2-dimethyl-2λ4-thia-11-azatricyclo[10.7.2.13,10]docosane (CID 134213239) is 2,2-dimethyl-2λ4-thia-11-azatricyclo[10.7.2.13,10]docosane.
What is the SMILES notation for 2,2-dimethyl-2λ4-thia-11-azatricyclo[10.7.2.13,10]docosane?
The canonical SMILES for 2,2-dimethyl-2λ4-thia-11-azatricyclo[10.7.2.13,10]docosane is CS1(C)C2CCCCCCCC(CC2)NC2CCCCCCC1C2.
What is the InChIKey of 2,2-dimethyl-2λ4-thia-11-azatricyclo[10.7.2.13,10]docosane?
The InChIKey is YZSRVCTXLFXWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NS/c1-24(2)21-14-10-5-3-4-8-12-19(16-17-21)23-20-13-9-6-7-11-15-22(24)18-20/h19-23H,3-18H2,1-2H3.
What are the key properties of 2,2-dimethyl-2λ4-thia-11-azatricyclo[10.7.2.13,10]docosane?
2,2-dimethyl-2λ4-thia-11-azatricyclo[10.7.2.13,10]docosane has a molecular weight of 353.66 g/mol, XLogP of 6.40, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-2λ4-thia-11-azatricyclo[10.7.2.13,10]docosane is sourced from PubChem (CID 134213239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).