3-(2-thiabicyclo[2.2.1]heptan-3-yl)-2-thiabicyclo[2.2.2]octane

C13H20S2 — CID 147769957

IUPAC3-(2-thiabicyclo[2.2.1]heptan-3-yl)-2-thiabicyclo[2.2.2]octane
SMILESC1CC2CCC1SC2C1SC2CCC1C2
InChIInChI=1S/C13H20S2/c1-4-10-5-2-8(1)12(14-10)13-9-3-6-11(7-9)15-13/h8-13H,1-7H2
InChIKeyHFSQUIYTBZNAHN-UHFFFAOYSA-N
MW240.44 g/mol
LogP3.94
Rot. Bonds1

About 3-(2-thiabicyclo[2.2.1]heptan-3-yl)-2-thiabicyclo[2.2.2]octane

3-(2-thiabicyclo[2.2.1]heptan-3-yl)-2-thiabicyclo[2.2.2]octane (PubChem CID 147769957) has the molecular formula C13H20S2 and a molecular weight of 240.44 g/mol. Its IUPAC name is 3-(2-thiabicyclo[2.2.1]heptan-3-yl)-2-thiabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(2-thiabicyclo[2.2.1]heptan-3-yl)-2-thiabicyclo[2.2.2]octane
PubChem CID147769957
Molecular FormulaC13H20S2
Molecular Weight240.44 g/mol
Exact Mass240.10
IUPAC Name3-(2-thiabicyclo[2.2.1]heptan-3-yl)-2-thiabicyclo[2.2.2]octane
SMILESC1CC2CCC1SC2C1SC2CCC1C2
InChIInChI=1S/C13H20S2/c1-4-10-5-2-8(1)12(14-10)13-9-3-6-11(7-9)15-13/h8-13H,1-7H2
InChIKeyHFSQUIYTBZNAHN-UHFFFAOYSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(2-thiabicyclo[2.2.1]heptan-3-yl)-2-thiabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bicyclo[2.2.0]hexane
CID 158697132
(2R,6R)-tricyclo[4.2.1.12,5]decane
CID 134081586
2-methyl-7-thiabicyclo[2.2.1]heptane
CID 20805018
(1R,3R,6R,8R)-tricyclo[4.4.0.03,8]decane
CID 91618084
(1S,6R)-4-methyl-5-thiatricyclo[4.4.1.03,8]undecane
CID 146416671
tricyclo[5.3.2.04,9]dodecane
CID 54490019
2,3-dichlorobicyclo[2.2.1]heptane
CID 3613638
4-cyclobutylbicyclo[6.1.0]nonane
CID 123166023
2,3,3a,4,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[f]azulene
CID 123828031
(1R,3S,7S,9R)-2-thiatricyclo[7.3.0.03,7]dodecane
CID 101020983
3-cyclopropyl-7-oxabicyclo[4.1.0]heptane
CID 88535344
(4S)-6,11-dimethyl-9-thiatricyclo[6.2.1.04,10]undecane
CID 167017357

Frequently Asked Questions

What is the IUPAC name of 3-(2-thiabicyclo[2.2.1]heptan-3-yl)-2-thiabicyclo[2.2.2]octane?
The IUPAC name of 3-(2-thiabicyclo[2.2.1]heptan-3-yl)-2-thiabicyclo[2.2.2]octane (CID 147769957) is 3-(2-thiabicyclo[2.2.1]heptan-3-yl)-2-thiabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(2-thiabicyclo[2.2.1]heptan-3-yl)-2-thiabicyclo[2.2.2]octane?
The canonical SMILES for 3-(2-thiabicyclo[2.2.1]heptan-3-yl)-2-thiabicyclo[2.2.2]octane is C1CC2CCC1SC2C1SC2CCC1C2.
What is the InChIKey of 3-(2-thiabicyclo[2.2.1]heptan-3-yl)-2-thiabicyclo[2.2.2]octane?
The InChIKey is HFSQUIYTBZNAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S2/c1-4-10-5-2-8(1)12(14-10)13-9-3-6-11(7-9)15-13/h8-13H,1-7H2.
What are the key properties of 3-(2-thiabicyclo[2.2.1]heptan-3-yl)-2-thiabicyclo[2.2.2]octane?
3-(2-thiabicyclo[2.2.1]heptan-3-yl)-2-thiabicyclo[2.2.2]octane has a molecular weight of 240.44 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-thiabicyclo[2.2.1]heptan-3-yl)-2-thiabicyclo[2.2.2]octane is sourced from PubChem (CID 147769957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).