[4-(2-methylsulfanylethoxy)-4-oxobutyl]azanium

C7H16NO2S+ — CID 163379898

IUPAC[4-(2-methylsulfanylethoxy)-4-oxobutyl]azanium
SMILESCSCCOC(=O)CCC[NH3+]
InChIInChI=1S/C7H15NO2S/c1-11-6-5-10-7(9)3-2-4-8/h2-6,8H2,1H3/p+1
InChIKeyKKMZXBODTMEIBI-UHFFFAOYSA-O
MW178.28 g/mol
LogP-0.09
Rot. Bonds6

About [4-(2-methylsulfanylethoxy)-4-oxobutyl]azanium

[4-(2-methylsulfanylethoxy)-4-oxobutyl]azanium (PubChem CID 163379898) has the molecular formula C7H16NO2S+ and a molecular weight of 178.28 g/mol. Its IUPAC name is [4-(2-methylsulfanylethoxy)-4-oxobutyl]azanium.

Molecular Properties

Compound Name[4-(2-methylsulfanylethoxy)-4-oxobutyl]azanium
PubChem CID163379898
Molecular FormulaC7H16NO2S+
Molecular Weight178.28 g/mol
Exact Mass178.09
IUPAC Name[4-(2-methylsulfanylethoxy)-4-oxobutyl]azanium
SMILESCSCCOC(=O)CCC[NH3+]
InChIInChI=1S/C7H15NO2S/c1-11-6-5-10-7(9)3-2-4-8/h2-6,8H2,1H3/p+1
InChIKeyKKMZXBODTMEIBI-UHFFFAOYSA-O
XLogP-0.09
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanylethyl 2-hydroxyacetate
CID 127010328
hexyl 4-methylsulfanylbutanoate
CID 122657445
2-[2-[2-(3-methylsulfanylpropanoyloxy)ethoxy]ethoxy]ethyl 3-methylsulfanylpropanoate
CID 172537073
octadecyl 3-methylsulfanylpropanoate
CID 22981932
(6-octoxy-6-oxohexyl)azanium
CID 164803519
octyl 3-methylsulfanylpropanoate
CID 22981933
[4-(3-methylsulfanylpropoxy)-4-oxobutyl] 2-methylbutanoate
CID 58175814
2-methylsulfanylethyl 2-(butanoylamino)acetate
CID 78862309
[4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate
CID 161217773
2-methylsulfanylethyl N,N-dimethylcarbamate
CID 130699366
2-methylsulfanylethyl (2R)-2-hydroxypropanoate
CID 130750231
2-methylsulfanylethyl 3-(2-fluorophenyl)sulfanylpropanoate
CID 78832599

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylsulfanylethoxy)-4-oxobutyl]azanium?
The IUPAC name of [4-(2-methylsulfanylethoxy)-4-oxobutyl]azanium (CID 163379898) is [4-(2-methylsulfanylethoxy)-4-oxobutyl]azanium.
What is the SMILES notation for [4-(2-methylsulfanylethoxy)-4-oxobutyl]azanium?
The canonical SMILES for [4-(2-methylsulfanylethoxy)-4-oxobutyl]azanium is CSCCOC(=O)CCC[NH3+].
What is the InChIKey of [4-(2-methylsulfanylethoxy)-4-oxobutyl]azanium?
The InChIKey is KKMZXBODTMEIBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H15NO2S/c1-11-6-5-10-7(9)3-2-4-8/h2-6,8H2,1H3/p+1.
What are the key properties of [4-(2-methylsulfanylethoxy)-4-oxobutyl]azanium?
[4-(2-methylsulfanylethoxy)-4-oxobutyl]azanium has a molecular weight of 178.28 g/mol, XLogP of -0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylsulfanylethoxy)-4-oxobutyl]azanium is sourced from PubChem (CID 163379898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).