2,2,5-trimethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole

C9H19NS — CID 21021855

IUPAC2,2,5-trimethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole
SMILESCN1CC2CS(C)(C)CC2C1
InChIInChI=1S/C9H19NS/c1-10-4-8-6-11(2,3)7-9(8)5-10/h8-9H,4-7H2,1-3H3
InChIKeyWRASGGOJHOTNRL-UHFFFAOYSA-N
MW173.32 g/mol
LogP1.24
Rot. Bonds

About 2,2,5-trimethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole

2,2,5-trimethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole (PubChem CID 21021855) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 2,2,5-trimethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole.

Molecular Properties

Compound Name2,2,5-trimethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole
PubChem CID21021855
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name2,2,5-trimethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole
SMILESCN1CC2CS(C)(C)CC2C1
InChIInChI=1S/C9H19NS/c1-10-4-8-6-11(2,3)7-9(8)5-10/h8-9H,4-7H2,1-3H3
InChIKeyWRASGGOJHOTNRL-UHFFFAOYSA-N
XLogP1.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,5-trimethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole?
The IUPAC name of 2,2,5-trimethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole (CID 21021855) is 2,2,5-trimethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole.
What is the SMILES notation for 2,2,5-trimethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole?
The canonical SMILES for 2,2,5-trimethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole is CN1CC2CS(C)(C)CC2C1.
What is the InChIKey of 2,2,5-trimethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole?
The InChIKey is WRASGGOJHOTNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-10-4-8-6-11(2,3)7-9(8)5-10/h8-9H,4-7H2,1-3H3.
What are the key properties of 2,2,5-trimethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole?
2,2,5-trimethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole has a molecular weight of 173.32 g/mol, XLogP of 1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5-trimethyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole is sourced from PubChem (CID 21021855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).