potassium 8-tricyclo[5.2.1.02,6]decanyloxymethanedithioic acid

C11H16KOS2+ — CID 45479729

IUPACpotassium 8-tricyclo[5.2.1.02,6]decanyloxymethanedithioic acid
SMILESS=C(S)OC1CC2CC1C1CCCC21.[K+]
InChIInChI=1S/C11H16OS2.K/c13-11(14)12-10-5-6-4-9(10)8-3-1-2-7(6)8;/h6-10H,1-5H2,(H,13,14);/q;+1
InChIKeyIGULCCCBGBDZKQ-UHFFFAOYSA-N
MW267.48 g/mol
LogP0.05
Rot. Bonds1

About potassium 8-tricyclo[5.2.1.02,6]decanyloxymethanedithioic acid

potassium 8-tricyclo[5.2.1.02,6]decanyloxymethanedithioic acid (PubChem CID 45479729) has the molecular formula C11H16KOS2+ and a molecular weight of 267.48 g/mol. Its IUPAC name is potassium 8-tricyclo[5.2.1.02,6]decanyloxymethanedithioic acid.

Molecular Properties

Compound Namepotassium 8-tricyclo[5.2.1.02,6]decanyloxymethanedithioic acid
PubChem CID45479729
Molecular FormulaC11H16KOS2+
Molecular Weight267.48 g/mol
Exact Mass267.03
IUPAC Namepotassium 8-tricyclo[5.2.1.02,6]decanyloxymethanedithioic acid
SMILESS=C(S)OC1CC2CC1C1CCCC21.[K+]
InChIInChI=1S/C11H16OS2.K/c13-11(14)12-10-5-6-4-9(10)8-3-1-2-7(6)8;/h6-10H,1-5H2,(H,13,14);/q;+1
InChIKeyIGULCCCBGBDZKQ-UHFFFAOYSA-N
XLogP0.05
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.48
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

potassium [(1R,2S,6S,7R)-8-tricyclo[5.2.1.02,6]decanyl]oxymethanedithioate
CID 131841816
8-buta-1,3-dien-2-yloxytricyclo[5.2.1.02,6]decane
CID 20676852
[(1S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
CID 102408492
azane;8-tricyclo[5.2.1.02,6]decanyl 2,2,2-trifluoroacetate
CID 174404217
8-(3,4,4-trimethylpent-1-en-2-yloxy)tricyclo[5.2.1.02,6]decane
CID 123684704
8-tricyclo[5.2.1.02,6]decanyl benzoate
CID 4024084
8-(2-methylprop-1-enoxy)tricyclo[5.2.1.02,6]decane
CID 59602559
(8S)-8-propan-2-yloxytricyclo[5.2.1.02,6]decane
CID 144560976
(1S,2S,6S,7S,8R)-8-ethenoxytricyclo[5.2.1.02,6]decane
CID 102071717
2-[[(1R,2S,6R,7R,8R)-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoic acid
CID 98113367
2-[[(1R,2R,6R,7R,8S)-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoic acid
CID 138958202
2-bicyclo[2.2.1]heptanyloxymethanedithioic acid
CID 511673

Frequently Asked Questions

What is the IUPAC name of potassium 8-tricyclo[5.2.1.02,6]decanyloxymethanedithioic acid?
The IUPAC name of potassium 8-tricyclo[5.2.1.02,6]decanyloxymethanedithioic acid (CID 45479729) is potassium 8-tricyclo[5.2.1.02,6]decanyloxymethanedithioic acid.
What is the SMILES notation for potassium 8-tricyclo[5.2.1.02,6]decanyloxymethanedithioic acid?
The canonical SMILES for potassium 8-tricyclo[5.2.1.02,6]decanyloxymethanedithioic acid is S=C(S)OC1CC2CC1C1CCCC21.[K+].
What is the InChIKey of potassium 8-tricyclo[5.2.1.02,6]decanyloxymethanedithioic acid?
The InChIKey is IGULCCCBGBDZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS2.K/c13-11(14)12-10-5-6-4-9(10)8-3-1-2-7(6)8;/h6-10H,1-5H2,(H,13,14);/q;+1.
What are the key properties of potassium 8-tricyclo[5.2.1.02,6]decanyloxymethanedithioic acid?
potassium 8-tricyclo[5.2.1.02,6]decanyloxymethanedithioic acid has a molecular weight of 267.48 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 8-tricyclo[5.2.1.02,6]decanyloxymethanedithioic acid is sourced from PubChem (CID 45479729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).