3-(dithiophen-2-ylmethylidene)-1-azabicyclo[2.2.2]octane

C16H17NS2 — CID 3045427

IUPAC3-(dithiophen-2-ylmethylidene)-1-azabicyclo[2.2.2]octane
SMILESc1csc(C(=C2CN3CCC2CC3)c2cccs2)c1
InChIInChI=1S/C16H17NS2/c1-3-14(18-9-1)16(15-4-2-10-19-15)13-11-17-7-5-12(13)6-8-17/h1-4,9-10,12H,5-8,11H2
InChIKeyGRWRDMJGSSQQKC-UHFFFAOYSA-N
MW287.45 g/mol
LogP4.34
Rot. Bonds2

About 3-(dithiophen-2-ylmethylidene)-1-azabicyclo[2.2.2]octane

3-(dithiophen-2-ylmethylidene)-1-azabicyclo[2.2.2]octane (PubChem CID 3045427) has the molecular formula C16H17NS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 3-(dithiophen-2-ylmethylidene)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(dithiophen-2-ylmethylidene)-1-azabicyclo[2.2.2]octane
PubChem CID3045427
Molecular FormulaC16H17NS2
Molecular Weight287.45 g/mol
Exact Mass287.08
IUPAC Name3-(dithiophen-2-ylmethylidene)-1-azabicyclo[2.2.2]octane
SMILESc1csc(C(=C2CN3CCC2CC3)c2cccs2)c1
InChIInChI=1S/C16H17NS2/c1-3-14(18-9-1)16(15-4-2-10-19-15)13-11-17-7-5-12(13)6-8-17/h1-4,9-10,12H,5-8,11H2
InChIKeyGRWRDMJGSSQQKC-UHFFFAOYSA-N
XLogP4.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(dithiophen-2-ylmethylidene)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-(dithiophen-2-ylmethylidene)-1-azabicyclo[2.2.2]octane (CID 3045427) is 3-(dithiophen-2-ylmethylidene)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(dithiophen-2-ylmethylidene)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-(dithiophen-2-ylmethylidene)-1-azabicyclo[2.2.2]octane is c1csc(C(=C2CN3CCC2CC3)c2cccs2)c1.
What is the InChIKey of 3-(dithiophen-2-ylmethylidene)-1-azabicyclo[2.2.2]octane?
The InChIKey is GRWRDMJGSSQQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS2/c1-3-14(18-9-1)16(15-4-2-10-19-15)13-11-17-7-5-12(13)6-8-17/h1-4,9-10,12H,5-8,11H2.
What are the key properties of 3-(dithiophen-2-ylmethylidene)-1-azabicyclo[2.2.2]octane?
3-(dithiophen-2-ylmethylidene)-1-azabicyclo[2.2.2]octane has a molecular weight of 287.45 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dithiophen-2-ylmethylidene)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 3045427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).