potassium 2-methylpropylsulfanylmethanethioate

C5H9KOS2 — CID 23716794

IUPACpotassium 2-methylpropylsulfanylmethanethioate
SMILESCC(C)CSC(=O)[S-].[K+]
InChIInChI=1S/C5H10OS2.K/c1-4(2)3-8-5(6)7;/h4H,3H2,1-2H3,(H,6,7);/q;+1/p-1
InChIKeyIRLQBIZKDCDEQE-UHFFFAOYSA-M
MW188.36 g/mol
LogP-0.95
Rot. Bonds2

About potassium 2-methylpropylsulfanylmethanethioate

potassium 2-methylpropylsulfanylmethanethioate (PubChem CID 23716794) has the molecular formula C5H9KOS2 and a molecular weight of 188.36 g/mol. Its IUPAC name is potassium 2-methylpropylsulfanylmethanethioate.

Molecular Properties

Compound Namepotassium 2-methylpropylsulfanylmethanethioate
PubChem CID23716794
Molecular FormulaC5H9KOS2
Molecular Weight188.36 g/mol
Exact Mass187.97
IUPAC Namepotassium 2-methylpropylsulfanylmethanethioate
SMILESCC(C)CSC(=O)[S-].[K+]
InChIInChI=1S/C5H10OS2.K/c1-4(2)3-8-5(6)7;/h4H,3H2,1-2H3,(H,6,7);/q;+1/p-1
InChIKeyIRLQBIZKDCDEQE-UHFFFAOYSA-M
XLogP-0.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.36
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methylpropylsulfanylformate
CID 178163148
2-methylpropylsulfanylmethanedithioic acid
CID 15919791
2-methylpropyl 2-hydroxy-4-(2-methylpropylsulfanyl)-4-oxobutanoate
CID 21149509
2-methylpropyl N,N-dimethylcarbamodithioate
CID 524154
potassium butan-2-yloxymethanethioate
CID 23694861
2-methylpropyl N'-methylcarbamimidothioate
CID 126994362
S-(2-methylpropyl) 1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-4-carbothioate
CID 15264598
2-(2-methylpropylsulfanyl)pentan-3-one
CID 60975313
2-methylpropyl N-aminocarbamodithioate
CID 55280604
4-methyl-1-(2-methylpropylsulfanyl)hexan-2-one
CID 65135210
2-methylpropyl (1Z)-N-hydroxy-3-methyl-2-(methylcarbamoyl)butanimidothioate
CID 88842791
(3R)-3,5-dimethylhexan-2-ol;propan-2-one
CID 143641671

Frequently Asked Questions

What is the IUPAC name of potassium 2-methylpropylsulfanylmethanethioate?
The IUPAC name of potassium 2-methylpropylsulfanylmethanethioate (CID 23716794) is potassium 2-methylpropylsulfanylmethanethioate.
What is the SMILES notation for potassium 2-methylpropylsulfanylmethanethioate?
The canonical SMILES for potassium 2-methylpropylsulfanylmethanethioate is CC(C)CSC(=O)[S-].[K+].
What is the InChIKey of potassium 2-methylpropylsulfanylmethanethioate?
The InChIKey is IRLQBIZKDCDEQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10OS2.K/c1-4(2)3-8-5(6)7;/h4H,3H2,1-2H3,(H,6,7);/q;+1/p-1.
What are the key properties of potassium 2-methylpropylsulfanylmethanethioate?
potassium 2-methylpropylsulfanylmethanethioate has a molecular weight of 188.36 g/mol, XLogP of -0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-methylpropylsulfanylmethanethioate is sourced from PubChem (CID 23716794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).