trimethyl-[3-(2-methyl-4-sulfanylphenoxy)propyl]azanium

C13H22NOS+ — CID 141415323

IUPACtrimethyl-[3-(2-methyl-4-sulfanylphenoxy)propyl]azanium
SMILESCc1cc(S)ccc1OCCC[N+](C)(C)C
InChIInChI=1S/C13H21NOS/c1-11-10-12(16)6-7-13(11)15-9-5-8-14(2,3)4/h6-7,10H,5,8-9H2,1-4H3/p+1
InChIKeyWYUIXYYGVNRPQZ-UHFFFAOYSA-O
MW240.39 g/mol
LogP2.76
Rot. Bonds5

About trimethyl-[3-(2-methyl-4-sulfanylphenoxy)propyl]azanium

trimethyl-[3-(2-methyl-4-sulfanylphenoxy)propyl]azanium (PubChem CID 141415323) has the molecular formula C13H22NOS+ and a molecular weight of 240.39 g/mol. Its IUPAC name is trimethyl-[3-(2-methyl-4-sulfanylphenoxy)propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-(2-methyl-4-sulfanylphenoxy)propyl]azanium
PubChem CID141415323
Molecular FormulaC13H22NOS+
Molecular Weight240.39 g/mol
Exact Mass240.14
IUPAC Nametrimethyl-[3-(2-methyl-4-sulfanylphenoxy)propyl]azanium
SMILESCc1cc(S)ccc1OCCC[N+](C)(C)C
InChIInChI=1S/C13H21NOS/c1-11-10-12(16)6-7-13(11)15-9-5-8-14(2,3)4/h6-7,10H,5,8-9H2,1-4H3/p+1
InChIKeyWYUIXYYGVNRPQZ-UHFFFAOYSA-O
XLogP2.76
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-dimethylpropoxy)-3-methylbenzenethiol
CID 14255191
ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 16641178
3,4-dipropoxybenzenethiol
CID 28939740
bis(3-[2-ethyl-5-methyl-4-[3-(trimethylazaniumyl)propoxy]phenoxy]propyl-trimethylazanium);triethyl-[3-[2-ethyl-5-methyl-4-(3-triethylphosphaniumylpropoxy)phenoxy]propyl]phosphanium
CID 160833690
1-[3-(2,4-dimethylphenoxy)propoxy]-2-methoxy-4-methylbenzene
CID 2284068
3-[4-ethoxy-5-[[5-ethoxy-4-[[5-ethoxy-4-[[5-ethoxy-4-[[4-ethyl-2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-[3-(trimethylazaniumyl)propoxy]phenyl]methyl]-2-methylphenoxy]propyl-trimethylazanium
CID 164739444
3-(2,4-dimethylphenoxy)propan-1-amine
CID 14025831
4-[(2-fluoro-6-methoxyphenyl)methoxy]-3-methylbenzenethiol
CID 144861297
2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide
CID 157057570
4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
CID 12928638
trimethyl-[3-[4-[3-(trimethylazaniumyl)propoxy]-2,5-bis(triphenylphosphaniumylmethyl)phenoxy]propyl]azanium
CID 102355418
4-(3-methoxypropoxy)-3-methylaniline
CID 26190033

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(2-methyl-4-sulfanylphenoxy)propyl]azanium?
The IUPAC name of trimethyl-[3-(2-methyl-4-sulfanylphenoxy)propyl]azanium (CID 141415323) is trimethyl-[3-(2-methyl-4-sulfanylphenoxy)propyl]azanium.
What is the SMILES notation for trimethyl-[3-(2-methyl-4-sulfanylphenoxy)propyl]azanium?
The canonical SMILES for trimethyl-[3-(2-methyl-4-sulfanylphenoxy)propyl]azanium is Cc1cc(S)ccc1OCCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[3-(2-methyl-4-sulfanylphenoxy)propyl]azanium?
The InChIKey is WYUIXYYGVNRPQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21NOS/c1-11-10-12(16)6-7-13(11)15-9-5-8-14(2,3)4/h6-7,10H,5,8-9H2,1-4H3/p+1.
What are the key properties of trimethyl-[3-(2-methyl-4-sulfanylphenoxy)propyl]azanium?
trimethyl-[3-(2-methyl-4-sulfanylphenoxy)propyl]azanium has a molecular weight of 240.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(2-methyl-4-sulfanylphenoxy)propyl]azanium is sourced from PubChem (CID 141415323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).