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

C10H19NS — CID 118351337

IUPAC5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole
SMILESCC(C)(C)N1CC2CSCC2C1
InChIInChI=1S/C10H19NS/c1-10(2,3)11-4-8-6-12-7-9(8)5-11/h8-9H,4-7H2,1-3H3
InChIKeyQAXXOFSQOURGCG-UHFFFAOYSA-N
MW185.34 g/mol
LogP2.08
Rot. Bonds

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

5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole (PubChem CID 118351337) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole.

Molecular Properties

Compound Name5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole
PubChem CID118351337
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole
SMILESCC(C)(C)N1CC2CSCC2C1
InChIInChI=1S/C10H19NS/c1-10(2,3)11-4-8-6-12-7-9(8)5-11/h8-9H,4-7H2,1-3H3
InChIKeyQAXXOFSQOURGCG-UHFFFAOYSA-N
XLogP2.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole?
The IUPAC name of 5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole (CID 118351337) is 5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole.
What is the SMILES notation for 5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole?
The canonical SMILES for 5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole is CC(C)(C)N1CC2CSCC2C1.
What is the InChIKey of 5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole?
The InChIKey is QAXXOFSQOURGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-10(2,3)11-4-8-6-12-7-9(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?
5-tert-butyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole has a molecular weight of 185.34 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 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 is sourced from PubChem (CID 118351337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).