3-benzyl-9-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide

C18H15NO2S — CID 10828688

IUPAC3-benzyl-9-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide
SMILESCc1ccc2c3c(cccc13)N(Cc1ccccc1)S2(=O)=O
InChIInChI=1S/C18H15NO2S/c1-13-10-11-17-18-15(13)8-5-9-16(18)19(22(17,20)21)12-14-6-3-2-4-7-14/h2-11H,12H2,1H3
InChIKeyMOVCXJDWYYWVTP-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.86
Rot. Bonds2

About 3-benzyl-9-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide

3-benzyl-9-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide (PubChem CID 10828688) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-benzyl-9-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-benzyl-9-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide
PubChem CID10828688
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC Name3-benzyl-9-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide
SMILESCc1ccc2c3c(cccc13)N(Cc1ccccc1)S2(=O)=O
InChIInChI=1S/C18H15NO2S/c1-13-10-11-17-18-15(13)8-5-9-16(18)19(22(17,20)21)12-14-6-3-2-4-7-14/h2-11H,12H2,1H3
InChIKeyMOVCXJDWYYWVTP-UHFFFAOYSA-N
XLogP3.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-9-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide?
The IUPAC name of 3-benzyl-9-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide (CID 10828688) is 3-benzyl-9-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide.
What is the SMILES notation for 3-benzyl-9-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide?
The canonical SMILES for 3-benzyl-9-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide is Cc1ccc2c3c(cccc13)N(Cc1ccccc1)S2(=O)=O.
What is the InChIKey of 3-benzyl-9-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide?
The InChIKey is MOVCXJDWYYWVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S/c1-13-10-11-17-18-15(13)8-5-9-16(18)19(22(17,20)21)12-14-6-3-2-4-7-14/h2-11H,12H2,1H3.
What are the key properties of 3-benzyl-9-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide?
3-benzyl-9-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide has a molecular weight of 309.39 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-9-methyl-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 2,2-dioxide is sourced from PubChem (CID 10828688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).