6-cyclopropyl-1,3,4,5-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide

C12H16N2O2S — CID 117015597

IUPAC6-cyclopropyl-1,3,4,5-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide
SMILESO=S1(=O)CCCN(C2CC2)c2ccccc2N1
InChIInChI=1S/C12H16N2O2S/c15-17(16)9-3-8-14(10-6-7-10)12-5-2-1-4-11(12)13-17/h1-2,4-5,10,13H,3,6-9H2
InChIKeyLBPMZEBUIKJMER-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.80
Rot. Bonds1

About 6-cyclopropyl-1,3,4,5-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide

6-cyclopropyl-1,3,4,5-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide (PubChem CID 117015597) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 6-cyclopropyl-1,3,4,5-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide.

Molecular Properties

Compound Name6-cyclopropyl-1,3,4,5-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide
PubChem CID117015597
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name6-cyclopropyl-1,3,4,5-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide
SMILESO=S1(=O)CCCN(C2CC2)c2ccccc2N1
InChIInChI=1S/C12H16N2O2S/c15-17(16)9-3-8-14(10-6-7-10)12-5-2-1-4-11(12)13-17/h1-2,4-5,10,13H,3,6-9H2
InChIKeyLBPMZEBUIKJMER-UHFFFAOYSA-N
XLogP1.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-1,3,4,5-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide?
The IUPAC name of 6-cyclopropyl-1,3,4,5-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide (CID 117015597) is 6-cyclopropyl-1,3,4,5-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide.
What is the SMILES notation for 6-cyclopropyl-1,3,4,5-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide?
The canonical SMILES for 6-cyclopropyl-1,3,4,5-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide is O=S1(=O)CCCN(C2CC2)c2ccccc2N1.
What is the InChIKey of 6-cyclopropyl-1,3,4,5-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide?
The InChIKey is LBPMZEBUIKJMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c15-17(16)9-3-8-14(10-6-7-10)12-5-2-1-4-11(12)13-17/h1-2,4-5,10,13H,3,6-9H2.
What are the key properties of 6-cyclopropyl-1,3,4,5-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide?
6-cyclopropyl-1,3,4,5-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide has a molecular weight of 252.34 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-1,3,4,5-tetrahydro-2λ6,1,6-benzothiadiazocine 2,2-dioxide is sourced from PubChem (CID 117015597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).