(1R,4R,6R)-6-[[(1R,4S,6R)-2-thiabicyclo[2.2.1]heptan-6-yl]oxy]-2-thiabicyclo[2.2.1]heptane

C12H18OS2 — CID 131883181

IUPAC(1R,4R,6R)-6-[[(1R,4S,6R)-2-thiabicyclo[2.2.1]heptan-6-yl]oxy]-2-thiabicyclo[2.2.1]heptane
SMILESC1S[C@@H]2C[C@H]1C[C@H]2O[C@@H]1C[C@@H]2CS[C@@H]1C2
InChIInChI=1S/C12H18OS2/c1-7-3-11(14-5-7)9(1)13-10-2-8-4-12(10)15-6-8/h7-12H,1-6H2/t7-,8+,9-,10-,11-,12-/m1/s1
InChIKeyRFFSXGAXOOHHJX-RRZJSNMYSA-N
MW242.41 g/mol
LogP2.79
Rot. Bonds2

About (1R,4R,6R)-6-[[(1R,4S,6R)-2-thiabicyclo[2.2.1]heptan-6-yl]oxy]-2-thiabicyclo[2.2.1]heptane

(1R,4R,6R)-6-[[(1R,4S,6R)-2-thiabicyclo[2.2.1]heptan-6-yl]oxy]-2-thiabicyclo[2.2.1]heptane (PubChem CID 131883181) has the molecular formula C12H18OS2 and a molecular weight of 242.41 g/mol. Its IUPAC name is (1R,4R,6R)-6-[[(1R,4S,6R)-2-thiabicyclo[2.2.1]heptan-6-yl]oxy]-2-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R,6R)-6-[[(1R,4S,6R)-2-thiabicyclo[2.2.1]heptan-6-yl]oxy]-2-thiabicyclo[2.2.1]heptane
PubChem CID131883181
Molecular FormulaC12H18OS2
Molecular Weight242.41 g/mol
Exact Mass242.08
IUPAC Name(1R,4R,6R)-6-[[(1R,4S,6R)-2-thiabicyclo[2.2.1]heptan-6-yl]oxy]-2-thiabicyclo[2.2.1]heptane
SMILESC1S[C@@H]2C[C@H]1C[C@H]2O[C@@H]1C[C@@H]2CS[C@@H]1C2
InChIInChI=1S/C12H18OS2/c1-7-3-11(14-5-7)9(1)13-10-2-8-4-12(10)15-6-8/h7-12H,1-6H2/t7-,8+,9-,10-,11-,12-/m1/s1
InChIKeyRFFSXGAXOOHHJX-RRZJSNMYSA-N
XLogP2.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,4R,6R)-6-[[(1R,4S,6R)-2-thiabicyclo[2.2.1]heptan-6-yl]oxy]-2-thiabicyclo[2.2.1]heptane with MolForge

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyloxy)bicyclo[2.2.1]heptane
CID 22404545
5,6,14,15,20,21-hexathiatetracyclo[8.8.4.13,17.18,12]tetracosane
CID 140828516
2,4-bis(thiiran-2-yl)-1,3-dithietane
CID 139938320
(3S)-9-methyl-4-thiatricyclo[6.2.2.13,6]tridecane
CID 146233668
2,3-bis(thiiran-2-yl)thiirane;hydrate
CID 175321377
7-thiabicyclo[4.2.2]decane
CID 118210351
2-(thiiran-2-yl)oxirane
CID 154083597
2,6-bis(thiiran-2-yl)thiane
CID 87706700
2-oxa-5-thiabicyclo[2.2.0]hexane
CID 118209566
3-oxa-6-thiabicyclo[3.2.2]nonane
CID 118210521
(4aR,7R,7aS)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasiline
CID 155764669
N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-N-methylmethanamine
CID 99908285

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6R)-6-[[(1R,4S,6R)-2-thiabicyclo[2.2.1]heptan-6-yl]oxy]-2-thiabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R,6R)-6-[[(1R,4S,6R)-2-thiabicyclo[2.2.1]heptan-6-yl]oxy]-2-thiabicyclo[2.2.1]heptane (CID 131883181) is (1R,4R,6R)-6-[[(1R,4S,6R)-2-thiabicyclo[2.2.1]heptan-6-yl]oxy]-2-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R,6R)-6-[[(1R,4S,6R)-2-thiabicyclo[2.2.1]heptan-6-yl]oxy]-2-thiabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R,6R)-6-[[(1R,4S,6R)-2-thiabicyclo[2.2.1]heptan-6-yl]oxy]-2-thiabicyclo[2.2.1]heptane is C1S[C@@H]2C[C@H]1C[C@H]2O[C@@H]1C[C@@H]2CS[C@@H]1C2.
What is the InChIKey of (1R,4R,6R)-6-[[(1R,4S,6R)-2-thiabicyclo[2.2.1]heptan-6-yl]oxy]-2-thiabicyclo[2.2.1]heptane?
The InChIKey is RFFSXGAXOOHHJX-RRZJSNMYSA-N. The full InChI is InChI=1S/C12H18OS2/c1-7-3-11(14-5-7)9(1)13-10-2-8-4-12(10)15-6-8/h7-12H,1-6H2/t7-,8+,9-,10-,11-,12-/m1/s1.
What are the key properties of (1R,4R,6R)-6-[[(1R,4S,6R)-2-thiabicyclo[2.2.1]heptan-6-yl]oxy]-2-thiabicyclo[2.2.1]heptane?
(1R,4R,6R)-6-[[(1R,4S,6R)-2-thiabicyclo[2.2.1]heptan-6-yl]oxy]-2-thiabicyclo[2.2.1]heptane has a molecular weight of 242.41 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6R)-6-[[(1R,4S,6R)-2-thiabicyclo[2.2.1]heptan-6-yl]oxy]-2-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 131883181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).