1,2-diethyl-3,3a,4,5,7,7a-hexahydro-2H-thiopyrano[3,4-b]pyrrole

C11H21NS — CID 89333137

IUPAC1,2-diethyl-3,3a,4,5,7,7a-hexahydro-2H-thiopyrano[3,4-b]pyrrole
SMILESCCC1CC2CCSCC2N1CC
InChIInChI=1S/C11H21NS/c1-3-10-7-9-5-6-13-8-11(9)12(10)4-2/h9-11H,3-8H2,1-2H3
InChIKeySPXKBMSDEPYGFC-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.61
Rot. Bonds2

About 1,2-diethyl-3,3a,4,5,7,7a-hexahydro-2H-thiopyrano[3,4-b]pyrrole

1,2-diethyl-3,3a,4,5,7,7a-hexahydro-2H-thiopyrano[3,4-b]pyrrole (PubChem CID 89333137) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 1,2-diethyl-3,3a,4,5,7,7a-hexahydro-2H-thiopyrano[3,4-b]pyrrole.

Molecular Properties

Compound Name1,2-diethyl-3,3a,4,5,7,7a-hexahydro-2H-thiopyrano[3,4-b]pyrrole
PubChem CID89333137
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name1,2-diethyl-3,3a,4,5,7,7a-hexahydro-2H-thiopyrano[3,4-b]pyrrole
SMILESCCC1CC2CCSCC2N1CC
InChIInChI=1S/C11H21NS/c1-3-10-7-9-5-6-13-8-11(9)12(10)4-2/h9-11H,3-8H2,1-2H3
InChIKeySPXKBMSDEPYGFC-UHFFFAOYSA-N
XLogP2.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-3,3a,4,5,7,7a-hexahydro-2H-thiopyrano[3,4-b]pyrrole?
The IUPAC name of 1,2-diethyl-3,3a,4,5,7,7a-hexahydro-2H-thiopyrano[3,4-b]pyrrole (CID 89333137) is 1,2-diethyl-3,3a,4,5,7,7a-hexahydro-2H-thiopyrano[3,4-b]pyrrole.
What is the SMILES notation for 1,2-diethyl-3,3a,4,5,7,7a-hexahydro-2H-thiopyrano[3,4-b]pyrrole?
The canonical SMILES for 1,2-diethyl-3,3a,4,5,7,7a-hexahydro-2H-thiopyrano[3,4-b]pyrrole is CCC1CC2CCSCC2N1CC.
What is the InChIKey of 1,2-diethyl-3,3a,4,5,7,7a-hexahydro-2H-thiopyrano[3,4-b]pyrrole?
The InChIKey is SPXKBMSDEPYGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-3-10-7-9-5-6-13-8-11(9)12(10)4-2/h9-11H,3-8H2,1-2H3.
What are the key properties of 1,2-diethyl-3,3a,4,5,7,7a-hexahydro-2H-thiopyrano[3,4-b]pyrrole?
1,2-diethyl-3,3a,4,5,7,7a-hexahydro-2H-thiopyrano[3,4-b]pyrrole has a molecular weight of 199.36 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-3,3a,4,5,7,7a-hexahydro-2H-thiopyrano[3,4-b]pyrrole is sourced from PubChem (CID 89333137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).