potassium 2-bicyclo[2.2.1]heptanyloxymethanedithioate

C8H11KOS2 — CID 23715100

IUPACpotassium 2-bicyclo[2.2.1]heptanyloxymethanedithioate
SMILESS=C([S-])OC1CC2CCC1C2.[K+]
InChIInChI=1S/C8H12OS2.K/c10-8(11)9-7-4-5-1-2-6(7)3-5;/h5-7H,1-4H2,(H,10,11);/q;+1/p-1
InChIKeyCCCNUHCTROYFDH-UHFFFAOYSA-M
MW226.41 g/mol
LogP-0.97
Rot. Bonds1

About potassium 2-bicyclo[2.2.1]heptanyloxymethanedithioate

potassium 2-bicyclo[2.2.1]heptanyloxymethanedithioate (PubChem CID 23715100) has the molecular formula C8H11KOS2 and a molecular weight of 226.41 g/mol. Its IUPAC name is potassium 2-bicyclo[2.2.1]heptanyloxymethanedithioate.

Molecular Properties

Compound Namepotassium 2-bicyclo[2.2.1]heptanyloxymethanedithioate
PubChem CID23715100
Molecular FormulaC8H11KOS2
Molecular Weight226.41 g/mol
Exact Mass225.99
IUPAC Namepotassium 2-bicyclo[2.2.1]heptanyloxymethanedithioate
SMILESS=C([S-])OC1CC2CCC1C2.[K+]
InChIInChI=1S/C8H12OS2.K/c10-8(11)9-7-4-5-1-2-6(7)3-5;/h5-7H,1-4H2,(H,10,11);/q;+1/p-1
InChIKeyCCCNUHCTROYFDH-UHFFFAOYSA-M
XLogP-0.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.41
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

Bicyclo(2.2.1)heptane, 2-methoxy-, endo-
CID 139142
(1R,2S,4S)-2-methoxybicyclo[2.2.1]heptane
CID 12504771
Norbornan-2-yloxymethanedithioic acid
CID 511673
(1S,2R,4R)-2-methoxybicyclo[2.2.1]heptane
CID 12504773
(1R,2R,4S)-2-methoxybicyclo[2.2.1]heptane
CID 12504770
(1S,2S,4R)-2-methoxybicyclo[2.2.1]heptane
CID 12504772
(4R)-2-methoxybicyclo[2.2.1]heptane
CID 89351681
(1S)-2-methoxybicyclo[2.2.1]heptane
CID 129181292
Ethane;2-methoxybicyclo[2.2.1]heptane
CID 144313551
2-Bicyclo[2.2.1]heptanyloxy-sulfanyl-sulfanylidene-lambda5-arsane
CID 173088297
CID 100933655
CID 100933655
CID 100933657
CID 100933657

Frequently Asked Questions

What is the IUPAC name of potassium 2-bicyclo[2.2.1]heptanyloxymethanedithioate?
The IUPAC name of potassium 2-bicyclo[2.2.1]heptanyloxymethanedithioate (CID 23715100) is potassium 2-bicyclo[2.2.1]heptanyloxymethanedithioate.
What is the SMILES notation for potassium 2-bicyclo[2.2.1]heptanyloxymethanedithioate?
The canonical SMILES for potassium 2-bicyclo[2.2.1]heptanyloxymethanedithioate is S=C([S-])OC1CC2CCC1C2.[K+].
What is the InChIKey of potassium 2-bicyclo[2.2.1]heptanyloxymethanedithioate?
The InChIKey is CCCNUHCTROYFDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12OS2.K/c10-8(11)9-7-4-5-1-2-6(7)3-5;/h5-7H,1-4H2,(H,10,11);/q;+1/p-1.
What are the key properties of potassium 2-bicyclo[2.2.1]heptanyloxymethanedithioate?
potassium 2-bicyclo[2.2.1]heptanyloxymethanedithioate has a molecular weight of 226.41 g/mol, XLogP of -0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-bicyclo[2.2.1]heptanyloxymethanedithioate is sourced from PubChem (CID 23715100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).