(1-hydroxy-2-propylsulfanylethyl)-trimethylazanium

C8H20NOS+ — CID 59926168

IUPAC(1-hydroxy-2-propylsulfanylethyl)-trimethylazanium
SMILESCCCSCC(O)[N+](C)(C)C
InChIInChI=1S/C8H20NOS/c1-5-6-11-7-8(10)9(2,3)4/h8,10H,5-7H2,1-4H3/q+1
InChIKeySEJPGEFVAFCAJC-UHFFFAOYSA-N
MW178.32 g/mol
LogP1.15
Rot. Bonds5

About (1-hydroxy-2-propylsulfanylethyl)-trimethylazanium

(1-hydroxy-2-propylsulfanylethyl)-trimethylazanium (PubChem CID 59926168) has the molecular formula C8H20NOS+ and a molecular weight of 178.32 g/mol. Its IUPAC name is (1-hydroxy-2-propylsulfanylethyl)-trimethylazanium.

Molecular Properties

Compound Name(1-hydroxy-2-propylsulfanylethyl)-trimethylazanium
PubChem CID59926168
Molecular FormulaC8H20NOS+
Molecular Weight178.32 g/mol
Exact Mass178.13
IUPAC Name(1-hydroxy-2-propylsulfanylethyl)-trimethylazanium
SMILESCCCSCC(O)[N+](C)(C)C
InChIInChI=1S/C8H20NOS/c1-5-6-11-7-8(10)9(2,3)4/h8,10H,5-7H2,1-4H3/q+1
InChIKeySEJPGEFVAFCAJC-UHFFFAOYSA-N
XLogP1.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-((2-(Dimethylamino)ethyl)thio)ethanol
CID 305582
2,2,2-Trifluoro-1-[methyl(2-propylsulfanylethyl)amino]ethanol
CID 155158017
2-[2-(Diethylamino)ethylthio]ethanol
CID 5256545
2-[1-(Dimethylamino)ethylsulfanyl]ethanol
CID 18755319
2-[3-(Dimethylamino)propylsulfanyl]ethanol
CID 20756420
(2-Hydroxy-2-propanoylsulfanylethyl)-trimethylazanium
CID 21115323
(2-Hydroxy-3-propylsulfanylpropyl)-trimethylazanium
CID 22897882
1,3-Bis(2-(dimethylamino)ethylthio)-2-propanol
CID 53848499
2-[3-[Bis[2-(2-sulfanylethylsulfanyl)ethyl]amino]propylsulfanyl]ethanol
CID 58031011
(3-Ethylsulfanyl-2-hydroxypropyl)-trimethylazanium;rutherfordium
CID 60098628
3-[2-(Diethylamino)ethylsulfanyl]propan-1-ol
CID 65668803
1-[2-(Dimethylamino)ethylsulfanyl]propan-2-ol
CID 80354079

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2-propylsulfanylethyl)-trimethylazanium?
The IUPAC name of (1-hydroxy-2-propylsulfanylethyl)-trimethylazanium (CID 59926168) is (1-hydroxy-2-propylsulfanylethyl)-trimethylazanium.
What is the SMILES notation for (1-hydroxy-2-propylsulfanylethyl)-trimethylazanium?
The canonical SMILES for (1-hydroxy-2-propylsulfanylethyl)-trimethylazanium is CCCSCC(O)[N+](C)(C)C.
What is the InChIKey of (1-hydroxy-2-propylsulfanylethyl)-trimethylazanium?
The InChIKey is SEJPGEFVAFCAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20NOS/c1-5-6-11-7-8(10)9(2,3)4/h8,10H,5-7H2,1-4H3/q+1.
What are the key properties of (1-hydroxy-2-propylsulfanylethyl)-trimethylazanium?
(1-hydroxy-2-propylsulfanylethyl)-trimethylazanium has a molecular weight of 178.32 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2-propylsulfanylethyl)-trimethylazanium is sourced from PubChem (CID 59926168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).