[2-(2-hydroxyethylsulfanyl)-2-oxoethyl]-trimethylazanium

C7H16NO2S+ — CID 91195049

IUPAC[2-(2-hydroxyethylsulfanyl)-2-oxoethyl]-trimethylazanium
SMILESC[N+](C)(C)CC(=O)SCCO
InChIInChI=1S/C7H16NO2S/c1-8(2,3)6-7(10)11-5-4-9/h9H,4-6H2,1-3H3/q+1
InChIKeyQBGKMRZOIPXTDJ-UHFFFAOYSA-N
MW178.28 g/mol
LogP-0.06
Rot. Bonds4

About [2-(2-hydroxyethylsulfanyl)-2-oxoethyl]-trimethylazanium

[2-(2-hydroxyethylsulfanyl)-2-oxoethyl]-trimethylazanium (PubChem CID 91195049) has the molecular formula C7H16NO2S+ and a molecular weight of 178.28 g/mol. Its IUPAC name is [2-(2-hydroxyethylsulfanyl)-2-oxoethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-(2-hydroxyethylsulfanyl)-2-oxoethyl]-trimethylazanium
PubChem CID91195049
Molecular FormulaC7H16NO2S+
Molecular Weight178.28 g/mol
Exact Mass178.09
IUPAC Name[2-(2-hydroxyethylsulfanyl)-2-oxoethyl]-trimethylazanium
SMILESC[N+](C)(C)CC(=O)SCCO
InChIInChI=1S/C7H16NO2S/c1-8(2,3)6-7(10)11-5-4-9/h9H,4-6H2,1-3H3/q+1
InChIKeyQBGKMRZOIPXTDJ-UHFFFAOYSA-N
XLogP-0.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

S-(2-hydroxyethyl) 2-(2-methoxyethoxy)ethanethioate
CID 176806136
trimethyl(2-propanoylsulfanylethyl)azanium chloride
CID 3018012
trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethylsulfanyl]octanoyl]sulfanylethyl]azanium diiodide
CID 44657962
[7-(2-hydroxyethylsulfanyl)-5-oxoheptyl]-trimethylazanium
CID 159952101
S-[2-[2-[3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanoylsulfanyl]ethylsulfanyl]ethyl] 3-[3-[2-(hydroxymethylsulfanyl)ethylsulfanyl]-3-oxopropyl]sulfanylpropanethioate
CID 59488197
2-hexanoylsulfanylethyl(trimethyl)azanium
CID 11608230
formonitrile;2-(trimethylazaniumyl)acetate
CID 173415938
2-[tri((113C)methyl)azaniumyl]acetate
CID 171379439
2-hydroxyethyl-dimethyl-(2-octadecanoylsulfanylethyl)azanium
CID 19965971
boranuide;hydroxymethyl(trimethyl)azanium
CID 141026951
hydroxymethyl(trimethyl)azanium hydroxide
CID 15559305
triethyl-(2-ethylsulfanyl-2-oxoethyl)azanium
CID 90697041

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxyethylsulfanyl)-2-oxoethyl]-trimethylazanium?
The IUPAC name of [2-(2-hydroxyethylsulfanyl)-2-oxoethyl]-trimethylazanium (CID 91195049) is [2-(2-hydroxyethylsulfanyl)-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [2-(2-hydroxyethylsulfanyl)-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [2-(2-hydroxyethylsulfanyl)-2-oxoethyl]-trimethylazanium is C[N+](C)(C)CC(=O)SCCO.
What is the InChIKey of [2-(2-hydroxyethylsulfanyl)-2-oxoethyl]-trimethylazanium?
The InChIKey is QBGKMRZOIPXTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16NO2S/c1-8(2,3)6-7(10)11-5-4-9/h9H,4-6H2,1-3H3/q+1.
What are the key properties of [2-(2-hydroxyethylsulfanyl)-2-oxoethyl]-trimethylazanium?
[2-(2-hydroxyethylsulfanyl)-2-oxoethyl]-trimethylazanium has a molecular weight of 178.28 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxyethylsulfanyl)-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 91195049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).