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

C10H19NO2S — CID 118901664

IUPAC1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide
SMILESCC(C)(C)N1CCC2CS(=O)(=O)CC21
InChIInChI=1S/C10H19NO2S/c1-10(2,3)11-5-4-8-6-14(12,13)7-9(8)11/h8-9H,4-7H2,1-3H3
InChIKeyBBQKEDISWOWEFJ-UHFFFAOYSA-N
MW217.33 g/mol
LogP0.90
Rot. Bonds

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

1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide (PubChem CID 118901664) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide.

Molecular Properties

Compound Name1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide
PubChem CID118901664
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide
SMILESCC(C)(C)N1CCC2CS(=O)(=O)CC21
InChIInChI=1S/C10H19NO2S/c1-10(2,3)11-5-4-8-6-14(12,13)7-9(8)11/h8-9H,4-7H2,1-3H3
InChIKeyBBQKEDISWOWEFJ-UHFFFAOYSA-N
XLogP0.90
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 ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide?
The IUPAC name of 1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide (CID 118901664) is 1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide.
What is the SMILES notation for 1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide?
The canonical SMILES for 1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide is CC(C)(C)N1CCC2CS(=O)(=O)CC21.
What is the InChIKey of 1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide?
The InChIKey is BBQKEDISWOWEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-10(2,3)11-5-4-8-6-14(12,13)7-9(8)11/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide?
1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide has a molecular weight of 217.33 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole 5,5-dioxide is sourced from PubChem (CID 118901664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).