3-benzyl-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C17H13NO2S — CID 901103

IUPAC3-benzyl-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1Cc1ccccc1
InChIInChI=1S/C17H13NO2S/c19-21(20)16-11-5-9-14-8-4-10-15(17(14)16)18(21)12-13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyNRXYSTCCNSQAPY-UHFFFAOYSA-N
MW295.36 g/mol
LogP3.55
Rot. Bonds2

About 3-benzyl-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-benzyl-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 901103) has the molecular formula C17H13NO2S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-benzyl-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-benzyl-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID901103
Molecular FormulaC17H13NO2S
Molecular Weight295.36 g/mol
Exact Mass295.07
IUPAC Name3-benzyl-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1Cc1ccccc1
InChIInChI=1S/C17H13NO2S/c19-21(20)16-11-5-9-14-8-4-10-15(17(14)16)18(21)12-13-6-2-1-3-7-13/h1-11H,12H2
InChIKeyNRXYSTCCNSQAPY-UHFFFAOYSA-N
XLogP3.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of 3-benzyl-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 901103) is 3-benzyl-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-benzyl-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for 3-benzyl-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is O=S1(=O)c2cccc3cccc(c23)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is NRXYSTCCNSQAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S/c19-21(20)16-11-5-9-14-8-4-10-15(17(14)16)18(21)12-13-6-2-1-3-7-13/h1-11H,12H2.
What are the key properties of 3-benzyl-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-benzyl-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 295.36 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 901103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).