1-tert-butyl-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine

C12H23NS — CID 118901701

IUPAC1-tert-butyl-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine
SMILESCC(C)(C)N1CCCC2CCSCC21
InChIInChI=1S/C12H23NS/c1-12(2,3)13-7-4-5-10-6-8-14-9-11(10)13/h10-11H,4-9H2,1-3H3
InChIKeyCIEALZQOCROBBV-UHFFFAOYSA-N
MW213.39 g/mol
LogP3.00
Rot. Bonds

About 1-tert-butyl-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine

1-tert-butyl-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine (PubChem CID 118901701) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is 1-tert-butyl-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine.

Molecular Properties

Compound Name1-tert-butyl-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine
PubChem CID118901701
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name1-tert-butyl-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine
SMILESCC(C)(C)N1CCCC2CCSCC21
InChIInChI=1S/C12H23NS/c1-12(2,3)13-7-4-5-10-6-8-14-9-11(10)13/h10-11H,4-9H2,1-3H3
InChIKeyCIEALZQOCROBBV-UHFFFAOYSA-N
XLogP3.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine?
The IUPAC name of 1-tert-butyl-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine (CID 118901701) is 1-tert-butyl-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine.
What is the SMILES notation for 1-tert-butyl-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine?
The canonical SMILES for 1-tert-butyl-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine is CC(C)(C)N1CCCC2CCSCC21.
What is the InChIKey of 1-tert-butyl-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine?
The InChIKey is CIEALZQOCROBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-12(2,3)13-7-4-5-10-6-8-14-9-11(10)13/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-tert-butyl-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine?
1-tert-butyl-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine has a molecular weight of 213.39 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-b]pyridine is sourced from PubChem (CID 118901701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).