(2-hydroxy-2-propanoylsulfanylethyl)-trimethylazanium

C8H18NO2S+ — CID 21115323

IUPAC(2-hydroxy-2-propanoylsulfanylethyl)-trimethylazanium
SMILESCCC(=O)SC(O)C[N+](C)(C)C
InChIInChI=1S/C8H18NO2S/c1-5-7(10)12-8(11)6-9(2,3)4/h8,11H,5-6H2,1-4H3/q+1
InChIKeyCOKXBMDUJJMLJA-UHFFFAOYSA-N
MW192.30 g/mol
LogP0.68
Rot. Bonds4

About (2-hydroxy-2-propanoylsulfanylethyl)-trimethylazanium

(2-hydroxy-2-propanoylsulfanylethyl)-trimethylazanium (PubChem CID 21115323) has the molecular formula C8H18NO2S+ and a molecular weight of 192.30 g/mol. Its IUPAC name is (2-hydroxy-2-propanoylsulfanylethyl)-trimethylazanium.

Molecular Properties

Compound Name(2-hydroxy-2-propanoylsulfanylethyl)-trimethylazanium
PubChem CID21115323
Molecular FormulaC8H18NO2S+
Molecular Weight192.30 g/mol
Exact Mass192.11
IUPAC Name(2-hydroxy-2-propanoylsulfanylethyl)-trimethylazanium
SMILESCCC(=O)SC(O)C[N+](C)(C)C
InChIInChI=1S/C8H18NO2S/c1-5-7(10)12-8(11)6-9(2,3)4/h8,11H,5-6H2,1-4H3/q+1
InChIKeyCOKXBMDUJJMLJA-UHFFFAOYSA-N
XLogP0.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-propanoylsulfanylethyl)-trimethylazanium?
The IUPAC name of (2-hydroxy-2-propanoylsulfanylethyl)-trimethylazanium (CID 21115323) is (2-hydroxy-2-propanoylsulfanylethyl)-trimethylazanium.
What is the SMILES notation for (2-hydroxy-2-propanoylsulfanylethyl)-trimethylazanium?
The canonical SMILES for (2-hydroxy-2-propanoylsulfanylethyl)-trimethylazanium is CCC(=O)SC(O)C[N+](C)(C)C.
What is the InChIKey of (2-hydroxy-2-propanoylsulfanylethyl)-trimethylazanium?
The InChIKey is COKXBMDUJJMLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO2S/c1-5-7(10)12-8(11)6-9(2,3)4/h8,11H,5-6H2,1-4H3/q+1.
What are the key properties of (2-hydroxy-2-propanoylsulfanylethyl)-trimethylazanium?
(2-hydroxy-2-propanoylsulfanylethyl)-trimethylazanium has a molecular weight of 192.30 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-propanoylsulfanylethyl)-trimethylazanium is sourced from PubChem (CID 21115323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).