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

C10H19NS — CID 118901655

IUPAC1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole
SMILESCC(C)(C)N1CCC2CSCC21
InChIInChI=1S/C10H19NS/c1-10(2,3)11-5-4-8-6-12-7-9(8)11/h8-9H,4-7H2,1-3H3
InChIKeyCRBWHLAGCBMOTB-UHFFFAOYSA-N
MW185.34 g/mol
LogP2.22
Rot. Bonds

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

1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole (PubChem CID 118901655) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole.

Molecular Properties

Compound Name1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole
PubChem CID118901655
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole
SMILESCC(C)(C)N1CCC2CSCC21
InChIInChI=1S/C10H19NS/c1-10(2,3)11-5-4-8-6-12-7-9(8)11/h8-9H,4-7H2,1-3H3
InChIKeyCRBWHLAGCBMOTB-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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?
The IUPAC name of 1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole (CID 118901655) is 1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole.
What is the SMILES notation for 1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole?
The canonical SMILES for 1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole is CC(C)(C)N1CCC2CSCC21.
What is the InChIKey of 1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole?
The InChIKey is CRBWHLAGCBMOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-10(2,3)11-5-4-8-6-12-7-9(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?
1-tert-butyl-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole has a molecular weight of 185.34 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 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 is sourced from PubChem (CID 118901655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).