1,2-ditert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole

C15H29NS — CID 58963108

IUPAC1,2-ditert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole
SMILESCC(C)(C)C1CC2CSCCC2N1C(C)(C)C
InChIInChI=1S/C15H29NS/c1-14(2,3)13-9-11-10-17-8-7-12(11)16(13)15(4,5)6/h11-13H,7-10H2,1-6H3
InChIKeyYTJRYWUGSQLEKO-UHFFFAOYSA-N
MW255.47 g/mol
LogP4.03
Rot. Bonds

About 1,2-ditert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole

1,2-ditert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole (PubChem CID 58963108) has the molecular formula C15H29NS and a molecular weight of 255.47 g/mol. Its IUPAC name is 1,2-ditert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole.

Molecular Properties

Compound Name1,2-ditert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole
PubChem CID58963108
Molecular FormulaC15H29NS
Molecular Weight255.47 g/mol
Exact Mass255.20
IUPAC Name1,2-ditert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole
SMILESCC(C)(C)C1CC2CSCCC2N1C(C)(C)C
InChIInChI=1S/C15H29NS/c1-14(2,3)13-9-11-10-17-8-7-12(11)16(13)15(4,5)6/h11-13H,7-10H2,1-6H3
InChIKeyYTJRYWUGSQLEKO-UHFFFAOYSA-N
XLogP4.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole?
The IUPAC name of 1,2-ditert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole (CID 58963108) is 1,2-ditert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole.
What is the SMILES notation for 1,2-ditert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole?
The canonical SMILES for 1,2-ditert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole is CC(C)(C)C1CC2CSCCC2N1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole?
The InChIKey is YTJRYWUGSQLEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NS/c1-14(2,3)13-9-11-10-17-8-7-12(11)16(13)15(4,5)6/h11-13H,7-10H2,1-6H3.
What are the key properties of 1,2-ditert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole?
1,2-ditert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole has a molecular weight of 255.47 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]pyrrole is sourced from PubChem (CID 58963108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).