2-tert-butyl-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-thiopyrano[3,4-c]pyrrole

C13H25NS — CID 70953706

IUPAC2-tert-butyl-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-thiopyrano[3,4-c]pyrrole
SMILESCCC1C2CCSCC2CN1C(C)(C)C
InChIInChI=1S/C13H25NS/c1-5-12-11-6-7-15-9-10(11)8-14(12)13(2,3)4/h10-12H,5-9H2,1-4H3
InChIKeyZYPVCALCKWRQHJ-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.25
Rot. Bonds1

About 2-tert-butyl-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-thiopyrano[3,4-c]pyrrole

2-tert-butyl-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-thiopyrano[3,4-c]pyrrole (PubChem CID 70953706) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is 2-tert-butyl-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-thiopyrano[3,4-c]pyrrole.

Molecular Properties

Compound Name2-tert-butyl-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-thiopyrano[3,4-c]pyrrole
PubChem CID70953706
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name2-tert-butyl-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-thiopyrano[3,4-c]pyrrole
SMILESCCC1C2CCSCC2CN1C(C)(C)C
InChIInChI=1S/C13H25NS/c1-5-12-11-6-7-15-9-10(11)8-14(12)13(2,3)4/h10-12H,5-9H2,1-4H3
InChIKeyZYPVCALCKWRQHJ-UHFFFAOYSA-N
XLogP3.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-thiopyrano[3,4-c]pyrrole?
The IUPAC name of 2-tert-butyl-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-thiopyrano[3,4-c]pyrrole (CID 70953706) is 2-tert-butyl-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-thiopyrano[3,4-c]pyrrole.
What is the SMILES notation for 2-tert-butyl-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-thiopyrano[3,4-c]pyrrole?
The canonical SMILES for 2-tert-butyl-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-thiopyrano[3,4-c]pyrrole is CCC1C2CCSCC2CN1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-thiopyrano[3,4-c]pyrrole?
The InChIKey is ZYPVCALCKWRQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-5-12-11-6-7-15-9-10(11)8-14(12)13(2,3)4/h10-12H,5-9H2,1-4H3.
What are the key properties of 2-tert-butyl-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-thiopyrano[3,4-c]pyrrole?
2-tert-butyl-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-thiopyrano[3,4-c]pyrrole has a molecular weight of 227.42 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-ethyl-3,3a,4,6,7,7a-hexahydro-1H-thiopyrano[3,4-c]pyrrole is sourced from PubChem (CID 70953706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).