potassium;ethanethioyl 3-acetylsulfanyl-2-cyclopentylpropanoate;hydride

C12H19KO3S2 — CID 173196812

IUPACpotassium;ethanethioyl 3-acetylsulfanyl-2-cyclopentylpropanoate;hydride
SMILESCC(=O)SCC(C(=O)OC(C)=S)C1CCCC1.[H-].[K+]
InChIInChI=1S/C12H18O3S2.K.H/c1-8(13)17-7-11(10-5-3-4-6-10)12(14)15-9(2)16;;/h10-11H,3-7H2,1-2H3;;/q;+1;-1
InChIKeyRJUARBFXLCPXPI-UHFFFAOYSA-N
MW314.51 g/mol
LogP0.08
Rot. Bonds4

About potassium;ethanethioyl 3-acetylsulfanyl-2-cyclopentylpropanoate;hydride

potassium;ethanethioyl 3-acetylsulfanyl-2-cyclopentylpropanoate;hydride (PubChem CID 173196812) has the molecular formula C12H19KO3S2 and a molecular weight of 314.51 g/mol. Its IUPAC name is potassium;ethanethioyl 3-acetylsulfanyl-2-cyclopentylpropanoate;hydride.

Molecular Properties

Compound Namepotassium;ethanethioyl 3-acetylsulfanyl-2-cyclopentylpropanoate;hydride
PubChem CID173196812
Molecular FormulaC12H19KO3S2
Molecular Weight314.51 g/mol
Exact Mass314.04
IUPAC Namepotassium;ethanethioyl 3-acetylsulfanyl-2-cyclopentylpropanoate;hydride
SMILESCC(=O)SCC(C(=O)OC(C)=S)C1CCCC1.[H-].[K+]
InChIInChI=1S/C12H18O3S2.K.H/c1-8(13)17-7-11(10-5-3-4-6-10)12(14)15-9(2)16;;/h10-11H,3-7H2,1-2H3;;/q;+1;-1
InChIKeyRJUARBFXLCPXPI-UHFFFAOYSA-N
XLogP0.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.51
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-1-carboxylic acid
CID 22337491
methyl 2-cyclobutyl-3-methylsulfanylpropanoate
CID 117245749
propan-2-yl 2-cyclopentyl-3-methoxypropanoate
CID 139783286
methyl 2-cyclopentyl-3-sulfanylpropanoate
CID 117245914
2-cyclopentyl-4-methylpent-4-enoic acid
CID 112692953
1-cyclopentylethyl acetate
CID 12705472
ethyl (2R)-3-amino-2-cyclohexylpropanoate
CID 86315774
4-cyclohexylhexan-3-one
CID 121006778
tert-butyl N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)carbamate
CID 62666468
trans-(1R,2R)-2-(3-acetylsulfanyl-2-methylpropanoyl)cyclohexane-1-carboxylic acid
CID 54042645
methyl 2-cyclopentyl-3-(cyclopropylamino)propanoate
CID 117245851
ethanethioyl 2,3-dihydroxypropanoate
CID 141091058

Frequently Asked Questions

What is the IUPAC name of potassium;ethanethioyl 3-acetylsulfanyl-2-cyclopentylpropanoate;hydride?
The IUPAC name of potassium;ethanethioyl 3-acetylsulfanyl-2-cyclopentylpropanoate;hydride (CID 173196812) is potassium;ethanethioyl 3-acetylsulfanyl-2-cyclopentylpropanoate;hydride.
What is the SMILES notation for potassium;ethanethioyl 3-acetylsulfanyl-2-cyclopentylpropanoate;hydride?
The canonical SMILES for potassium;ethanethioyl 3-acetylsulfanyl-2-cyclopentylpropanoate;hydride is CC(=O)SCC(C(=O)OC(C)=S)C1CCCC1.[H-].[K+].
What is the InChIKey of potassium;ethanethioyl 3-acetylsulfanyl-2-cyclopentylpropanoate;hydride?
The InChIKey is RJUARBFXLCPXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S2.K.H/c1-8(13)17-7-11(10-5-3-4-6-10)12(14)15-9(2)16;;/h10-11H,3-7H2,1-2H3;;/q;+1;-1.
What are the key properties of potassium;ethanethioyl 3-acetylsulfanyl-2-cyclopentylpropanoate;hydride?
potassium;ethanethioyl 3-acetylsulfanyl-2-cyclopentylpropanoate;hydride has a molecular weight of 314.51 g/mol, XLogP of 0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;ethanethioyl 3-acetylsulfanyl-2-cyclopentylpropanoate;hydride is sourced from PubChem (CID 173196812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).