potassium octanethioate

C8H15KOS — CID 146161964

IUPACpotassium octanethioate
SMILESCCCCCCCC(=O)[S-].[K+]
InChIInChI=1S/C8H16OS.K/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10);/q;+1/p-1
InChIKeySZXFJXYTMJRGHQ-UHFFFAOYSA-M
MW198.37 g/mol
LogP-0.58
Rot. Bonds6

About potassium octanethioate

potassium octanethioate (PubChem CID 146161964) has the molecular formula C8H15KOS and a molecular weight of 198.37 g/mol. Its IUPAC name is potassium octanethioate.

Molecular Properties

Compound Namepotassium octanethioate
PubChem CID146161964
Molecular FormulaC8H15KOS
Molecular Weight198.37 g/mol
Exact Mass198.05
IUPAC Namepotassium octanethioate
SMILESCCCCCCCC(=O)[S-].[K+]
InChIInChI=1S/C8H16OS.K/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10);/q;+1/p-1
InChIKeySZXFJXYTMJRGHQ-UHFFFAOYSA-M
XLogP-0.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium decanethioate
CID 87364523
azanium pentanethioate
CID 141017525
octadecanoyl(oxo)sulfanium
CID 174556315
tris(8-methylnonanethioate);octyltin(3+)
CID 160873202
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
octacosan-8-one
CID 86052342
nonatriacontane-8,29-dione
CID 150237018
octadecane-9,10-dione
CID 10902085
nonatriacontane-16,17-dione
CID 175447711

Frequently Asked Questions

What is the IUPAC name of potassium octanethioate?
The IUPAC name of potassium octanethioate (CID 146161964) is potassium octanethioate.
What is the SMILES notation for potassium octanethioate?
The canonical SMILES for potassium octanethioate is CCCCCCCC(=O)[S-].[K+].
What is the InChIKey of potassium octanethioate?
The InChIKey is SZXFJXYTMJRGHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16OS.K/c1-2-3-4-5-6-7-8(9)10;/h2-7H2,1H3,(H,9,10);/q;+1/p-1.
What are the key properties of potassium octanethioate?
potassium octanethioate has a molecular weight of 198.37 g/mol, XLogP of -0.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium octanethioate is sourced from PubChem (CID 146161964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).