6-butyl-3-thia-6-azabicyclo[3.1.1]heptane;ethane

C11H23NS — CID 172588608

IUPAC6-butyl-3-thia-6-azabicyclo[3.1.1]heptane;ethane
SMILESCC.CCCCN1C2CSCC1C2
InChIInChI=1S/C9H17NS.C2H6/c1-2-3-4-10-8-5-9(10)7-11-6-8;1-2/h8-9H,2-7H2,1H3;1-2H3
InChIKeyCLCXYHSNIGERAG-UHFFFAOYSA-N
MW201.38 g/mol
LogP3.00
Rot. Bonds3

About 6-butyl-3-thia-6-azabicyclo[3.1.1]heptane;ethane

6-butyl-3-thia-6-azabicyclo[3.1.1]heptane;ethane (PubChem CID 172588608) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is 6-butyl-3-thia-6-azabicyclo[3.1.1]heptane;ethane.

Molecular Properties

Compound Name6-butyl-3-thia-6-azabicyclo[3.1.1]heptane;ethane
PubChem CID172588608
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC Name6-butyl-3-thia-6-azabicyclo[3.1.1]heptane;ethane
SMILESCC.CCCCN1C2CSCC1C2
InChIInChI=1S/C9H17NS.C2H6/c1-2-3-4-10-8-5-9(10)7-11-6-8;1-2/h8-9H,2-7H2,1H3;1-2H3
InChIKeyCLCXYHSNIGERAG-UHFFFAOYSA-N
XLogP3.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-thia-6-azabicyclo[3.1.1]heptane;ethane?
The IUPAC name of 6-butyl-3-thia-6-azabicyclo[3.1.1]heptane;ethane (CID 172588608) is 6-butyl-3-thia-6-azabicyclo[3.1.1]heptane;ethane.
What is the SMILES notation for 6-butyl-3-thia-6-azabicyclo[3.1.1]heptane;ethane?
The canonical SMILES for 6-butyl-3-thia-6-azabicyclo[3.1.1]heptane;ethane is CC.CCCCN1C2CSCC1C2.
What is the InChIKey of 6-butyl-3-thia-6-azabicyclo[3.1.1]heptane;ethane?
The InChIKey is CLCXYHSNIGERAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS.C2H6/c1-2-3-4-10-8-5-9(10)7-11-6-8;1-2/h8-9H,2-7H2,1H3;1-2H3.
What are the key properties of 6-butyl-3-thia-6-azabicyclo[3.1.1]heptane;ethane?
6-butyl-3-thia-6-azabicyclo[3.1.1]heptane;ethane has a molecular weight of 201.38 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-thia-6-azabicyclo[3.1.1]heptane;ethane is sourced from PubChem (CID 172588608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).