(2-hydroxy-2-methylsulfanylethyl)-trimethylazanium

C6H16NOS+ — CID 87420703

IUPAC(2-hydroxy-2-methylsulfanylethyl)-trimethylazanium
SMILESCSC(O)C[N+](C)(C)C
InChIInChI=1S/C6H16NOS/c1-7(2,3)5-6(8)9-4/h6,8H,5H2,1-4H3/q+1
InChIKeyPBYAHYHBJAWXAL-UHFFFAOYSA-N
MW150.27 g/mol
LogP0.37
Rot. Bonds3

About (2-hydroxy-2-methylsulfanylethyl)-trimethylazanium

(2-hydroxy-2-methylsulfanylethyl)-trimethylazanium (PubChem CID 87420703) has the molecular formula C6H16NOS+ and a molecular weight of 150.27 g/mol. Its IUPAC name is (2-hydroxy-2-methylsulfanylethyl)-trimethylazanium.

Molecular Properties

Compound Name(2-hydroxy-2-methylsulfanylethyl)-trimethylazanium
PubChem CID87420703
Molecular FormulaC6H16NOS+
Molecular Weight150.27 g/mol
Exact Mass150.09
IUPAC Name(2-hydroxy-2-methylsulfanylethyl)-trimethylazanium
SMILESCSC(O)C[N+](C)(C)C
InChIInChI=1S/C6H16NOS/c1-7(2,3)5-6(8)9-4/h6,8H,5H2,1-4H3/q+1
InChIKeyPBYAHYHBJAWXAL-UHFFFAOYSA-N
XLogP0.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.27
LogP ≤ 50.37
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methylsulfanylethyl)-trimethylazanium?
The IUPAC name of (2-hydroxy-2-methylsulfanylethyl)-trimethylazanium (CID 87420703) is (2-hydroxy-2-methylsulfanylethyl)-trimethylazanium.
What is the SMILES notation for (2-hydroxy-2-methylsulfanylethyl)-trimethylazanium?
The canonical SMILES for (2-hydroxy-2-methylsulfanylethyl)-trimethylazanium is CSC(O)C[N+](C)(C)C.
What is the InChIKey of (2-hydroxy-2-methylsulfanylethyl)-trimethylazanium?
The InChIKey is PBYAHYHBJAWXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16NOS/c1-7(2,3)5-6(8)9-4/h6,8H,5H2,1-4H3/q+1.
What are the key properties of (2-hydroxy-2-methylsulfanylethyl)-trimethylazanium?
(2-hydroxy-2-methylsulfanylethyl)-trimethylazanium has a molecular weight of 150.27 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methylsulfanylethyl)-trimethylazanium is sourced from PubChem (CID 87420703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).