5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide

C10H19NO2S — CID 118351335

IUPAC5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide
SMILESCC(C)(C)N1CC2CS(=O)(=O)CC2C1
InChIInChI=1S/C10H19NO2S/c1-10(2,3)11-4-8-6-14(12,13)7-9(8)5-11/h8-9H,4-7H2,1-3H3
InChIKeySXCRGPAXSRHPHW-UHFFFAOYSA-N
MW217.33 g/mol
LogP0.76
Rot. Bonds

About 5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide

5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide (PubChem CID 118351335) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide.

Molecular Properties

Compound Name5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide
PubChem CID118351335
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide
SMILESCC(C)(C)N1CC2CS(=O)(=O)CC2C1
InChIInChI=1S/C10H19NO2S/c1-10(2,3)11-4-8-6-14(12,13)7-9(8)5-11/h8-9H,4-7H2,1-3H3
InChIKeySXCRGPAXSRHPHW-UHFFFAOYSA-N
XLogP0.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide with MolForge

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Related Compounds

5-Methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide
CID 76646841
(3aS,6aR)-5-methyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide
CID 89243482
5-Tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole
CID 118351337
(3aR,6aS)-5-tert-butyl-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 118531439
(3aR,6aS)-5-tert-butyl-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 118531517
(3aR,6aS)-2-methyl-5-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 118534930
(3aR,6aS)-2-methyl-5-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 118534931
1-Tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide
CID 118901664
1-Methyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide
CID 118906448
(3aR,6aS)-5-ethyl-3a,6a-dimethyl-1,3,4,6-tetrahydrothieno[3,4-c]pyrrole 2,2-dioxide
CID 137956851
(3aS)-5-iodo-2-(2-methylsulfonylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 144962842
(3aR,6aS)-5-iodo-2-(3-methylsulfonylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 153137636

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide?
The IUPAC name of 5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide (CID 118351335) is 5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide.
What is the SMILES notation for 5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide?
The canonical SMILES for 5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide is CC(C)(C)N1CC2CS(=O)(=O)CC2C1.
What is the InChIKey of 5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide?
The InChIKey is SXCRGPAXSRHPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-10(2,3)11-4-8-6-14(12,13)7-9(8)5-11/h8-9H,4-7H2,1-3H3.
What are the key properties of 5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide?
5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide has a molecular weight of 217.33 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide is sourced from PubChem (CID 118351335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).