(3aR,6aS)-6-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole

C11H19NS — CID 59863945

IUPAC(3aR,6aS)-6-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole
SMILESC=C1C[C@H]2CSC(C(C)(C)C)[C@H]2N1
InChIInChI=1S/C11H19NS/c1-7-5-8-6-13-10(9(8)12-7)11(2,3)4/h8-10,12H,1,5-6H2,2-4H3/t8-,9-,10?/m0/s1
InChIKeyIUQREWZYCVBACA-XMCUXHSSSA-N
MW197.35 g/mol
LogP2.64
Rot. Bonds

About (3aR,6aS)-6-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole

(3aR,6aS)-6-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole (PubChem CID 59863945) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is (3aR,6aS)-6-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-6-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole
PubChem CID59863945
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name(3aR,6aS)-6-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole
SMILESC=C1C[C@H]2CSC(C(C)(C)C)[C@H]2N1
InChIInChI=1S/C11H19NS/c1-7-5-8-6-13-10(9(8)12-7)11(2,3)4/h8-10,12H,1,5-6H2,2-4H3/t8-,9-,10?/m0/s1
InChIKeyIUQREWZYCVBACA-XMCUXHSSSA-N
XLogP2.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-6-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole?
The IUPAC name of (3aR,6aS)-6-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole (CID 59863945) is (3aR,6aS)-6-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole.
What is the SMILES notation for (3aR,6aS)-6-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole?
The canonical SMILES for (3aR,6aS)-6-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole is C=C1C[C@H]2CSC(C(C)(C)C)[C@H]2N1.
What is the InChIKey of (3aR,6aS)-6-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole?
The InChIKey is IUQREWZYCVBACA-XMCUXHSSSA-N. The full InChI is InChI=1S/C11H19NS/c1-7-5-8-6-13-10(9(8)12-7)11(2,3)4/h8-10,12H,1,5-6H2,2-4H3/t8-,9-,10?/m0/s1.
What are the key properties of (3aR,6aS)-6-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole?
(3aR,6aS)-6-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole has a molecular weight of 197.35 g/mol, XLogP of 2.64, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-6-tert-butyl-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrole is sourced from PubChem (CID 59863945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).