3-[(2R)-butan-2-yl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C14H15NO2S — CID 22868672

IUPAC3-[(2R)-butan-2-yl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESCC[C@@H](C)N1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C14H15NO2S/c1-3-10(2)15-12-8-4-6-11-7-5-9-13(14(11)12)18(15,16)17/h4-10H,3H2,1-2H3/t10-/m1/s1
InChIKeyTWPWDLKMMNNUBX-SNVBAGLBSA-N
MW261.35 g/mol
LogP3.15
Rot. Bonds2

About 3-[(2R)-butan-2-yl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[(2R)-butan-2-yl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 22868672) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-[(2R)-butan-2-yl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[(2R)-butan-2-yl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID22868672
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name3-[(2R)-butan-2-yl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESCC[C@@H](C)N1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C14H15NO2S/c1-3-10(2)15-12-8-4-6-11-7-5-9-13(14(11)12)18(15,16)17/h4-10H,3H2,1-2H3/t10-/m1/s1
InChIKeyTWPWDLKMMNNUBX-SNVBAGLBSA-N
XLogP3.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(2R)-butan-2-yl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-butan-2-yl]-2λ6-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-[(2R)-butan-2-yl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 22868672) is 3-[(2R)-butan-2-yl]-2λ6-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-[(2R)-butan-2-yl]-2λ6-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-[(2R)-butan-2-yl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is CC[C@@H](C)N1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of 3-[(2R)-butan-2-yl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is TWPWDLKMMNNUBX-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-3-10(2)15-12-8-4-6-11-7-5-9-13(14(11)12)18(15,16)17/h4-10H,3H2,1-2H3/t10-/m1/s1.
What are the key properties of 3-[(2R)-butan-2-yl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[(2R)-butan-2-yl]-2λ6-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 261.35 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-butan-2-yl]-2λ6-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 22868672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).