4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzo[c][1,2,5]thiadiazole 2,2-dioxide

C8H16N2O2S — CID 58952140

IUPAC4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzo[c][1,2,5]thiadiazole 2,2-dioxide
SMILESCC1CCC2NS(=O)(=O)NC2C1C
InChIInChI=1S/C8H16N2O2S/c1-5-3-4-7-8(6(5)2)10-13(11,12)9-7/h5-10H,3-4H2,1-2H3
InChIKeySARKXWANRDXSPN-UHFFFAOYSA-N
MW204.29 g/mol
LogP0.23
Rot. Bonds

About 4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzo[c][1,2,5]thiadiazole 2,2-dioxide

4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzo[c][1,2,5]thiadiazole 2,2-dioxide (PubChem CID 58952140) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is 4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzo[c][1,2,5]thiadiazole 2,2-dioxide.

Molecular Properties

Compound Name4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzo[c][1,2,5]thiadiazole 2,2-dioxide
PubChem CID58952140
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Name4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzo[c][1,2,5]thiadiazole 2,2-dioxide
SMILESCC1CCC2NS(=O)(=O)NC2C1C
InChIInChI=1S/C8H16N2O2S/c1-5-3-4-7-8(6(5)2)10-13(11,12)9-7/h5-10H,3-4H2,1-2H3
InChIKeySARKXWANRDXSPN-UHFFFAOYSA-N
XLogP0.23
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzo[c][1,2,5]thiadiazole 2,2-dioxide?
The IUPAC name of 4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzo[c][1,2,5]thiadiazole 2,2-dioxide (CID 58952140) is 4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzo[c][1,2,5]thiadiazole 2,2-dioxide.
What is the SMILES notation for 4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzo[c][1,2,5]thiadiazole 2,2-dioxide?
The canonical SMILES for 4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzo[c][1,2,5]thiadiazole 2,2-dioxide is CC1CCC2NS(=O)(=O)NC2C1C.
What is the InChIKey of 4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzo[c][1,2,5]thiadiazole 2,2-dioxide?
The InChIKey is SARKXWANRDXSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-5-3-4-7-8(6(5)2)10-13(11,12)9-7/h5-10H,3-4H2,1-2H3.
What are the key properties of 4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzo[c][1,2,5]thiadiazole 2,2-dioxide?
4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzo[c][1,2,5]thiadiazole 2,2-dioxide has a molecular weight of 204.29 g/mol, XLogP of 0.23, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzo[c][1,2,5]thiadiazole 2,2-dioxide is sourced from PubChem (CID 58952140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).