(2-hydroxy-2-sulfanylethyl)-trimethylazanium

C5H14NOS+ — CID 87329040

IUPAC(2-hydroxy-2-sulfanylethyl)-trimethylazanium
SMILESC[N+](C)(C)CC(O)S
InChIInChI=1S/C5H13NOS/c1-6(2,3)4-5(7)8/h5,7H,4H2,1-3H3/p+1
InChIKeyNLRZAJGSXFIMRB-UHFFFAOYSA-O
MW136.24 g/mol
LogP-0.06
Rot. Bonds2

About (2-hydroxy-2-sulfanylethyl)-trimethylazanium

(2-hydroxy-2-sulfanylethyl)-trimethylazanium (PubChem CID 87329040) has the molecular formula C5H14NOS+ and a molecular weight of 136.24 g/mol. Its IUPAC name is (2-hydroxy-2-sulfanylethyl)-trimethylazanium.

Molecular Properties

Compound Name(2-hydroxy-2-sulfanylethyl)-trimethylazanium
PubChem CID87329040
Molecular FormulaC5H14NOS+
Molecular Weight136.24 g/mol
Exact Mass136.08
IUPAC Name(2-hydroxy-2-sulfanylethyl)-trimethylazanium
SMILESC[N+](C)(C)CC(O)S
InChIInChI=1S/C5H13NOS/c1-6(2,3)4-5(7)8/h5,7H,4H2,1-3H3/p+1
InChIKeyNLRZAJGSXFIMRB-UHFFFAOYSA-O
XLogP-0.06
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-trimethylazanium
CID 102027381
1-hydroxy-2-(trimethylazaniumyl)ethanolate
CID 57464204
[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-trimethylazanium
CID 102027380
2-hydroxypropyl(trimethyl)azanium iodide
CID 10263892
bis(2-hydroxypropyl(trimethyl)azanium);dichloride;hydrate
CID 173377336
(3-bromo-2-hydroxypropyl)-trimethylazanium bromide
CID 15617985
N,N-dimethylmethanamine;2-hydroxypropyl(trimethyl)azanium
CID 87756343
(2-hydroxy-3,3-dimethylbutyl)-trimethylazanium
CID 149481560
carbonic acid;2-hydroxypropyl(trimethyl)azanium
CID 174974136
[2-[ethyl(hydroxy)phosphoryl]-2-hydroxyethyl]-trimethylazanium
CID 89421203
azane;(3-chloro-2-hydroxypropyl)-trimethylazanium;chloride;hydrochloride
CID 174761463
2-hydroxypropyl(trimethyl)azanium;perchloric acid
CID 87344465

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-sulfanylethyl)-trimethylazanium?
The IUPAC name of (2-hydroxy-2-sulfanylethyl)-trimethylazanium (CID 87329040) is (2-hydroxy-2-sulfanylethyl)-trimethylazanium.
What is the SMILES notation for (2-hydroxy-2-sulfanylethyl)-trimethylazanium?
The canonical SMILES for (2-hydroxy-2-sulfanylethyl)-trimethylazanium is C[N+](C)(C)CC(O)S.
What is the InChIKey of (2-hydroxy-2-sulfanylethyl)-trimethylazanium?
The InChIKey is NLRZAJGSXFIMRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H13NOS/c1-6(2,3)4-5(7)8/h5,7H,4H2,1-3H3/p+1.
What are the key properties of (2-hydroxy-2-sulfanylethyl)-trimethylazanium?
(2-hydroxy-2-sulfanylethyl)-trimethylazanium has a molecular weight of 136.24 g/mol, XLogP of -0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-sulfanylethyl)-trimethylazanium is sourced from PubChem (CID 87329040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).