1-propan-2-yl-4-propyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c][1,2,6]thiadiazine 2,2-dioxide

C13H26N2O2S — CID 154328836

IUPAC1-propan-2-yl-4-propyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c][1,2,6]thiadiazine 2,2-dioxide
SMILESCCCC1NS(=O)(=O)N(C(C)C)C2CCCCC12
InChIInChI=1S/C13H26N2O2S/c1-4-7-12-11-8-5-6-9-13(11)15(10(2)3)18(16,17)14-12/h10-14H,4-9H2,1-3H3
InChIKeyGNSBCRSXIJFGGK-UHFFFAOYSA-N
MW274.43 g/mol
LogP2.27
Rot. Bonds3

About 1-propan-2-yl-4-propyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c][1,2,6]thiadiazine 2,2-dioxide

1-propan-2-yl-4-propyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c][1,2,6]thiadiazine 2,2-dioxide (PubChem CID 154328836) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-propan-2-yl-4-propyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c][1,2,6]thiadiazine 2,2-dioxide.

Molecular Properties

Compound Name1-propan-2-yl-4-propyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c][1,2,6]thiadiazine 2,2-dioxide
PubChem CID154328836
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name1-propan-2-yl-4-propyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c][1,2,6]thiadiazine 2,2-dioxide
SMILESCCCC1NS(=O)(=O)N(C(C)C)C2CCCCC12
InChIInChI=1S/C13H26N2O2S/c1-4-7-12-11-8-5-6-9-13(11)15(10(2)3)18(16,17)14-12/h10-14H,4-9H2,1-3H3
InChIKeyGNSBCRSXIJFGGK-UHFFFAOYSA-N
XLogP2.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-propyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c][1,2,6]thiadiazine 2,2-dioxide?
The IUPAC name of 1-propan-2-yl-4-propyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c][1,2,6]thiadiazine 2,2-dioxide (CID 154328836) is 1-propan-2-yl-4-propyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c][1,2,6]thiadiazine 2,2-dioxide.
What is the SMILES notation for 1-propan-2-yl-4-propyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c][1,2,6]thiadiazine 2,2-dioxide?
The canonical SMILES for 1-propan-2-yl-4-propyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c][1,2,6]thiadiazine 2,2-dioxide is CCCC1NS(=O)(=O)N(C(C)C)C2CCCCC12.
What is the InChIKey of 1-propan-2-yl-4-propyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c][1,2,6]thiadiazine 2,2-dioxide?
The InChIKey is GNSBCRSXIJFGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-4-7-12-11-8-5-6-9-13(11)15(10(2)3)18(16,17)14-12/h10-14H,4-9H2,1-3H3.
What are the key properties of 1-propan-2-yl-4-propyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c][1,2,6]thiadiazine 2,2-dioxide?
1-propan-2-yl-4-propyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c][1,2,6]thiadiazine 2,2-dioxide has a molecular weight of 274.43 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-propyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[c][1,2,6]thiadiazine 2,2-dioxide is sourced from PubChem (CID 154328836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).