potassium pentan-2-yloxymethanedithioate

C6H11KOS2 — CID 23706060

IUPACpotassium pentan-2-yloxymethanedithioate
SMILESCCCC(C)OC(=S)[S-].[K+]
InChIInChI=1S/C6H12OS2.K/c1-3-4-5(2)7-6(8)9;/h5H,3-4H2,1-2H3,(H,8,9);/q;+1/p-1
InChIKeyMPKDOJKIBYZQDA-UHFFFAOYSA-M
MW202.38 g/mol
LogP-0.97
Rot. Bonds3

About potassium pentan-2-yloxymethanedithioate

potassium pentan-2-yloxymethanedithioate (PubChem CID 23706060) has the molecular formula C6H11KOS2 and a molecular weight of 202.38 g/mol. Its IUPAC name is potassium pentan-2-yloxymethanedithioate.

Molecular Properties

Compound Namepotassium pentan-2-yloxymethanedithioate
PubChem CID23706060
Molecular FormulaC6H11KOS2
Molecular Weight202.38 g/mol
Exact Mass201.99
IUPAC Namepotassium pentan-2-yloxymethanedithioate
SMILESCCCC(C)OC(=S)[S-].[K+]
InChIInChI=1S/C6H12OS2.K/c1-3-4-5(2)7-6(8)9;/h5H,3-4H2,1-2H3,(H,8,9);/q;+1/p-1
InChIKeyMPKDOJKIBYZQDA-UHFFFAOYSA-M
XLogP-0.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.38
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

pentan-2-yl (2R)-2-amino-3-methylbutanoate
CID 102982424
azane;pentan-2-yl acetate
CID 174372937
iron(2+);bis(propan-2-yloxymethanedithioate)
CID 87139851
[(2R)-pentan-2-yl] (2S)-2-aminopropanoate
CID 118034271
sodium octan-3-yloxymethanedithioate
CID 141427428
pentan-2-yl pent-2-enoate
CID 86013956
pentan-2-yl (2S)-4-amino-2-hydroxybutanoate
CID 107837685
O-hexan-2-yl octanethioate
CID 90473482
pentan-2-yl 2-(2-oxo-2-pentan-2-yloxyethoxy)acetate
CID 91691726
pentan-2-yl (2S)-2-aminopentanoate
CID 107565809
pentan-2-yl N-methylcarbamate
CID 87800864
[(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate
CID 156672782

Frequently Asked Questions

What is the IUPAC name of potassium pentan-2-yloxymethanedithioate?
The IUPAC name of potassium pentan-2-yloxymethanedithioate (CID 23706060) is potassium pentan-2-yloxymethanedithioate.
What is the SMILES notation for potassium pentan-2-yloxymethanedithioate?
The canonical SMILES for potassium pentan-2-yloxymethanedithioate is CCCC(C)OC(=S)[S-].[K+].
What is the InChIKey of potassium pentan-2-yloxymethanedithioate?
The InChIKey is MPKDOJKIBYZQDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12OS2.K/c1-3-4-5(2)7-6(8)9;/h5H,3-4H2,1-2H3,(H,8,9);/q;+1/p-1.
What are the key properties of potassium pentan-2-yloxymethanedithioate?
potassium pentan-2-yloxymethanedithioate has a molecular weight of 202.38 g/mol, XLogP of -0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium pentan-2-yloxymethanedithioate is sourced from PubChem (CID 23706060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).