3-benzyl-10-oxa-4λ6-thia-3-azatricyclo[5.2.1.01,5]decane 4,4-dioxide

C14H17NO3S — CID 24868076

IUPAC3-benzyl-10-oxa-4λ6-thia-3-azatricyclo[5.2.1.01,5]decane 4,4-dioxide
SMILESO=S1(=O)C2CC3CCC2(CN1Cc1ccccc1)O3
InChIInChI=1S/C14H17NO3S/c16-19(17)13-8-12-6-7-14(13,18-12)10-15(19)9-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
InChIKeyQYQIEZCUEMFBII-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.52
Rot. Bonds2

About 3-benzyl-10-oxa-4λ6-thia-3-azatricyclo[5.2.1.01,5]decane 4,4-dioxide

3-benzyl-10-oxa-4λ6-thia-3-azatricyclo[5.2.1.01,5]decane 4,4-dioxide (PubChem CID 24868076) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-benzyl-10-oxa-4λ6-thia-3-azatricyclo[5.2.1.01,5]decane 4,4-dioxide.

Molecular Properties

Compound Name3-benzyl-10-oxa-4λ6-thia-3-azatricyclo[5.2.1.01,5]decane 4,4-dioxide
PubChem CID24868076
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-benzyl-10-oxa-4λ6-thia-3-azatricyclo[5.2.1.01,5]decane 4,4-dioxide
SMILESO=S1(=O)C2CC3CCC2(CN1Cc1ccccc1)O3
InChIInChI=1S/C14H17NO3S/c16-19(17)13-8-12-6-7-14(13,18-12)10-15(19)9-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
InChIKeyQYQIEZCUEMFBII-UHFFFAOYSA-N
XLogP1.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-10-oxa-4λ6-thia-3-azatricyclo[5.2.1.01,5]decane 4,4-dioxide?
The IUPAC name of 3-benzyl-10-oxa-4λ6-thia-3-azatricyclo[5.2.1.01,5]decane 4,4-dioxide (CID 24868076) is 3-benzyl-10-oxa-4λ6-thia-3-azatricyclo[5.2.1.01,5]decane 4,4-dioxide.
What is the SMILES notation for 3-benzyl-10-oxa-4λ6-thia-3-azatricyclo[5.2.1.01,5]decane 4,4-dioxide?
The canonical SMILES for 3-benzyl-10-oxa-4λ6-thia-3-azatricyclo[5.2.1.01,5]decane 4,4-dioxide is O=S1(=O)C2CC3CCC2(CN1Cc1ccccc1)O3.
What is the InChIKey of 3-benzyl-10-oxa-4λ6-thia-3-azatricyclo[5.2.1.01,5]decane 4,4-dioxide?
The InChIKey is QYQIEZCUEMFBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c16-19(17)13-8-12-6-7-14(13,18-12)10-15(19)9-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2.
What are the key properties of 3-benzyl-10-oxa-4λ6-thia-3-azatricyclo[5.2.1.01,5]decane 4,4-dioxide?
3-benzyl-10-oxa-4λ6-thia-3-azatricyclo[5.2.1.01,5]decane 4,4-dioxide has a molecular weight of 279.36 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-10-oxa-4λ6-thia-3-azatricyclo[5.2.1.01,5]decane 4,4-dioxide is sourced from PubChem (CID 24868076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).