2-(9-bicyclo[3.3.1]nonanylidene)-1,3-dithiane

C13H20S2 — CID 70828768

IUPAC2-(9-bicyclo[3.3.1]nonanylidene)-1,3-dithiane
SMILESC1CSC(=C2C3CCCC2CCC3)SC1
InChIInChI=1S/C13H20S2/c1-4-10-6-2-7-11(5-1)12(10)13-14-8-3-9-15-13/h10-11H,1-9H2
InChIKeyVJNIHZLFFPQKIC-UHFFFAOYSA-N
MW240.44 g/mol
LogP4.67
Rot. Bonds

About 2-(9-bicyclo[3.3.1]nonanylidene)-1,3-dithiane

2-(9-bicyclo[3.3.1]nonanylidene)-1,3-dithiane (PubChem CID 70828768) has the molecular formula C13H20S2 and a molecular weight of 240.44 g/mol. Its IUPAC name is 2-(9-bicyclo[3.3.1]nonanylidene)-1,3-dithiane.

Molecular Properties

Compound Name2-(9-bicyclo[3.3.1]nonanylidene)-1,3-dithiane
PubChem CID70828768
Molecular FormulaC13H20S2
Molecular Weight240.44 g/mol
Exact Mass240.10
IUPAC Name2-(9-bicyclo[3.3.1]nonanylidene)-1,3-dithiane
SMILESC1CSC(=C2C3CCCC2CCC3)SC1
InChIInChI=1S/C13H20S2/c1-4-10-6-2-7-11(5-1)12(10)13-14-8-3-9-15-13/h10-11H,1-9H2
InChIKeyVJNIHZLFFPQKIC-UHFFFAOYSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.44
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(9-bicyclo[3.3.1]nonanylidene)-1,3-dithiane?
The IUPAC name of 2-(9-bicyclo[3.3.1]nonanylidene)-1,3-dithiane (CID 70828768) is 2-(9-bicyclo[3.3.1]nonanylidene)-1,3-dithiane.
What is the SMILES notation for 2-(9-bicyclo[3.3.1]nonanylidene)-1,3-dithiane?
The canonical SMILES for 2-(9-bicyclo[3.3.1]nonanylidene)-1,3-dithiane is C1CSC(=C2C3CCCC2CCC3)SC1.
What is the InChIKey of 2-(9-bicyclo[3.3.1]nonanylidene)-1,3-dithiane?
The InChIKey is VJNIHZLFFPQKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S2/c1-4-10-6-2-7-11(5-1)12(10)13-14-8-3-9-15-13/h10-11H,1-9H2.
What are the key properties of 2-(9-bicyclo[3.3.1]nonanylidene)-1,3-dithiane?
2-(9-bicyclo[3.3.1]nonanylidene)-1,3-dithiane has a molecular weight of 240.44 g/mol, XLogP of 4.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-bicyclo[3.3.1]nonanylidene)-1,3-dithiane is sourced from PubChem (CID 70828768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).