trimethyl(2-propanoylsulfanylethyl)azanium chloride

C8H18ClNOS — CID 3018012

IUPACtrimethyl(2-propanoylsulfanylethyl)azanium chloride
SMILESCCC(=O)SCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C8H18NOS.ClH/c1-5-8(10)11-7-6-9(2,3)4;/h5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyDFQTUNIXEAAEKC-UHFFFAOYSA-M
MW211.76 g/mol
LogP-1.63
Rot. Bonds4

About trimethyl(2-propanoylsulfanylethyl)azanium chloride

trimethyl(2-propanoylsulfanylethyl)azanium chloride (PubChem CID 3018012) has the molecular formula C8H18ClNOS and a molecular weight of 211.76 g/mol. Its IUPAC name is trimethyl(2-propanoylsulfanylethyl)azanium chloride.

Molecular Properties

Compound Nametrimethyl(2-propanoylsulfanylethyl)azanium chloride
PubChem CID3018012
Molecular FormulaC8H18ClNOS
Molecular Weight211.76 g/mol
Exact Mass211.08
IUPAC Nametrimethyl(2-propanoylsulfanylethyl)azanium chloride
SMILESCCC(=O)SCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C8H18NOS.ClH/c1-5-8(10)11-7-6-9(2,3)4;/h5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyDFQTUNIXEAAEKC-UHFFFAOYSA-M
XLogP-1.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.76
LogP ≤ 5-1.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

butyl-ethyl-(2-propanoylsulfanylethyl)-propylazanium;ethyl-(2-propanoylsulfanylethyl)-dipropylazanium;triethyl(2-propanoylsulfanylethyl)azanium;trimethyl(2-propanoylsulfanylethyl)azanium
CID 159677432
2-hexanoylsulfanylethyl(trimethyl)azanium
CID 11608230
trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethylsulfanyl]octanoyl]sulfanylethyl]azanium diiodide
CID 44657962
hexyl-dimethyl-(2-propanoylsulfanylethyl)azanium
CID 71345611
S-(2-hydroxyethyl) propanethioate;yttrium
CID 58831429
2-acetylsulfanylethyl(trimethyl)azanium;trimethyl(2-sulfanylethyl)azanium;diacetate
CID 173286616
S-[3-(hydroxymethoxy)propyl] propanethioate
CID 118964776
trimethyl(2-methylsulfanylethyl)azanium chloride
CID 88852925
S-chloro propanethioate
CID 23617897
[2-(2-hydroxyethylsulfanyl)-2-oxoethyl]-trimethylazanium
CID 91195049
trimethyl-[2-(pentadecyldisulfanyl)ethyl]azanium chloride
CID 175714872
2-(2-ethylbut-2-enoyloxy)ethyl-trimethylazanium
CID 523165

Frequently Asked Questions

What is the IUPAC name of trimethyl(2-propanoylsulfanylethyl)azanium chloride?
The IUPAC name of trimethyl(2-propanoylsulfanylethyl)azanium chloride (CID 3018012) is trimethyl(2-propanoylsulfanylethyl)azanium chloride.
What is the SMILES notation for trimethyl(2-propanoylsulfanylethyl)azanium chloride?
The canonical SMILES for trimethyl(2-propanoylsulfanylethyl)azanium chloride is CCC(=O)SCC[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl(2-propanoylsulfanylethyl)azanium chloride?
The InChIKey is DFQTUNIXEAAEKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18NOS.ClH/c1-5-8(10)11-7-6-9(2,3)4;/h5-7H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl(2-propanoylsulfanylethyl)azanium chloride?
trimethyl(2-propanoylsulfanylethyl)azanium chloride has a molecular weight of 211.76 g/mol, XLogP of -1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(2-propanoylsulfanylethyl)azanium chloride is sourced from PubChem (CID 3018012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).