[3-(4-methoxyphenyl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium

C14H20NOS+ — CID 101451404

IUPAC[3-(4-methoxyphenyl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium
SMILESCOc1ccc(C#CC(SC)[N+](C)(C)C)cc1
InChIInChI=1S/C14H20NOS/c1-15(2,3)14(17-5)11-8-12-6-9-13(16-4)10-7-12/h6-7,9-10,14H,1-5H3/q+1
InChIKeyZYLTYCHSKZRLES-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.44
Rot. Bonds3

About [3-(4-methoxyphenyl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium

[3-(4-methoxyphenyl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium (PubChem CID 101451404) has the molecular formula C14H20NOS+ and a molecular weight of 250.39 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium
PubChem CID101451404
Molecular FormulaC14H20NOS+
Molecular Weight250.39 g/mol
Exact Mass250.13
IUPAC Name[3-(4-methoxyphenyl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium
SMILESCOc1ccc(C#CC(SC)[N+](C)(C)C)cc1
InChIInChI=1S/C14H20NOS/c1-15(2,3)14(17-5)11-8-12-6-9-13(16-4)10-7-12/h6-7,9-10,14H,1-5H3/q+1
InChIKeyZYLTYCHSKZRLES-UHFFFAOYSA-N
XLogP2.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.44
H-Bond Donors ≤ 50
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium?
The IUPAC name of [3-(4-methoxyphenyl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium (CID 101451404) is [3-(4-methoxyphenyl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium.
What is the SMILES notation for [3-(4-methoxyphenyl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium?
The canonical SMILES for [3-(4-methoxyphenyl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium is COc1ccc(C#CC(SC)[N+](C)(C)C)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium?
The InChIKey is ZYLTYCHSKZRLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NOS/c1-15(2,3)14(17-5)11-8-12-6-9-13(16-4)10-7-12/h6-7,9-10,14H,1-5H3/q+1.
What are the key properties of [3-(4-methoxyphenyl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium?
[3-(4-methoxyphenyl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium has a molecular weight of 250.39 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1-methylsulfanylprop-2-ynyl]-trimethylazanium is sourced from PubChem (CID 101451404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).