2-hexanoylsulfanylethyl(trimethyl)azanium

C11H24NOS+ — CID 11608230

IUPAC2-hexanoylsulfanylethyl(trimethyl)azanium
SMILESCCCCCC(=O)SCC[N+](C)(C)C
InChIInChI=1S/C11H24NOS/c1-5-6-7-8-11(13)14-10-9-12(2,3)4/h5-10H2,1-4H3/q+1
InChIKeyWOLNIWHFYAFANG-UHFFFAOYSA-N
MW218.39 g/mol
LogP2.53
Rot. Bonds7

About 2-hexanoylsulfanylethyl(trimethyl)azanium

2-hexanoylsulfanylethyl(trimethyl)azanium (PubChem CID 11608230) has the molecular formula C11H24NOS+ and a molecular weight of 218.39 g/mol. Its IUPAC name is 2-hexanoylsulfanylethyl(trimethyl)azanium.

Molecular Properties

Compound Name2-hexanoylsulfanylethyl(trimethyl)azanium
PubChem CID11608230
Molecular FormulaC11H24NOS+
Molecular Weight218.39 g/mol
Exact Mass218.16
IUPAC Name2-hexanoylsulfanylethyl(trimethyl)azanium
SMILESCCCCCC(=O)SCC[N+](C)(C)C
InChIInChI=1S/C11H24NOS/c1-5-6-7-8-11(13)14-10-9-12(2,3)4/h5-10H2,1-4H3/q+1
InChIKeyWOLNIWHFYAFANG-UHFFFAOYSA-N
XLogP2.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethylsulfanyl]octanoyl]sulfanylethyl]azanium diiodide
CID 44657962
2-hydroxyethyl-dimethyl-(2-octadecanoylsulfanylethyl)azanium
CID 19965971
3-(9,10-dimethyloctadecanoylsulfanyl)propyl-trimethylazanium
CID 89159632
S-butyl nonanethioate
CID 10421399
trimethyl(2-propanoylsulfanylethyl)azanium chloride
CID 3018012
butyl-ethyl-(2-propanoylsulfanylethyl)-propylazanium;ethyl-(2-propanoylsulfanylethyl)-dipropylazanium;triethyl(2-propanoylsulfanylethyl)azanium;trimethyl(2-propanoylsulfanylethyl)azanium
CID 159677432
hexyl-dimethyl-(2-propanoylsulfanylethyl)azanium
CID 71345611
hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride
CID 87402341
S-butyl 6-bromohexanethioate
CID 11346169
hexanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 163649131
hexanoate;trimethyl(nonyl)azanium
CID 139992279
S-octyl undec-10-enethioate
CID 101446304

Frequently Asked Questions

What is the IUPAC name of 2-hexanoylsulfanylethyl(trimethyl)azanium?
The IUPAC name of 2-hexanoylsulfanylethyl(trimethyl)azanium (CID 11608230) is 2-hexanoylsulfanylethyl(trimethyl)azanium.
What is the SMILES notation for 2-hexanoylsulfanylethyl(trimethyl)azanium?
The canonical SMILES for 2-hexanoylsulfanylethyl(trimethyl)azanium is CCCCCC(=O)SCC[N+](C)(C)C.
What is the InChIKey of 2-hexanoylsulfanylethyl(trimethyl)azanium?
The InChIKey is WOLNIWHFYAFANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24NOS/c1-5-6-7-8-11(13)14-10-9-12(2,3)4/h5-10H2,1-4H3/q+1.
What are the key properties of 2-hexanoylsulfanylethyl(trimethyl)azanium?
2-hexanoylsulfanylethyl(trimethyl)azanium has a molecular weight of 218.39 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexanoylsulfanylethyl(trimethyl)azanium is sourced from PubChem (CID 11608230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).