7-tert-butylsulfanyl-2,3,5,8-tetrahydro-1H-pyrrolizine

C11H19NS — CID 14701675

IUPAC7-tert-butylsulfanyl-2,3,5,8-tetrahydro-1H-pyrrolizine
SMILESCC(C)(C)SC1=CCN2CCCC12
InChIInChI=1S/C11H19NS/c1-11(2,3)13-10-6-8-12-7-4-5-9(10)12/h6,9H,4-5,7-8H2,1-3H3
InChIKeyLYXVRFRWGYLAGG-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.88
Rot. Bonds1

About 7-tert-butylsulfanyl-2,3,5,8-tetrahydro-1H-pyrrolizine

7-tert-butylsulfanyl-2,3,5,8-tetrahydro-1H-pyrrolizine (PubChem CID 14701675) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 7-tert-butylsulfanyl-2,3,5,8-tetrahydro-1H-pyrrolizine.

Molecular Properties

Compound Name7-tert-butylsulfanyl-2,3,5,8-tetrahydro-1H-pyrrolizine
PubChem CID14701675
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name7-tert-butylsulfanyl-2,3,5,8-tetrahydro-1H-pyrrolizine
SMILESCC(C)(C)SC1=CCN2CCCC12
InChIInChI=1S/C11H19NS/c1-11(2,3)13-10-6-8-12-7-4-5-9(10)12/h6,9H,4-5,7-8H2,1-3H3
InChIKeyLYXVRFRWGYLAGG-UHFFFAOYSA-N
XLogP2.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butylsulfanyl-2,3,5,8-tetrahydro-1H-pyrrolizine?
The IUPAC name of 7-tert-butylsulfanyl-2,3,5,8-tetrahydro-1H-pyrrolizine (CID 14701675) is 7-tert-butylsulfanyl-2,3,5,8-tetrahydro-1H-pyrrolizine.
What is the SMILES notation for 7-tert-butylsulfanyl-2,3,5,8-tetrahydro-1H-pyrrolizine?
The canonical SMILES for 7-tert-butylsulfanyl-2,3,5,8-tetrahydro-1H-pyrrolizine is CC(C)(C)SC1=CCN2CCCC12.
What is the InChIKey of 7-tert-butylsulfanyl-2,3,5,8-tetrahydro-1H-pyrrolizine?
The InChIKey is LYXVRFRWGYLAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-11(2,3)13-10-6-8-12-7-4-5-9(10)12/h6,9H,4-5,7-8H2,1-3H3.
What are the key properties of 7-tert-butylsulfanyl-2,3,5,8-tetrahydro-1H-pyrrolizine?
7-tert-butylsulfanyl-2,3,5,8-tetrahydro-1H-pyrrolizine has a molecular weight of 197.35 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butylsulfanyl-2,3,5,8-tetrahydro-1H-pyrrolizine is sourced from PubChem (CID 14701675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).