S-methyl 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethanethioate

C9H19NO3S — CID 146606124

IUPACS-methyl 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethanethioate
SMILESCSC(=O)COCCOCCN(C)C
InChIInChI=1S/C9H19NO3S/c1-10(2)4-5-12-6-7-13-8-9(11)14-3/h4-8H2,1-3H3
InChIKeyAGCFFVXTEUNDSD-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.47
Rot. Bonds8

About S-methyl 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethanethioate

S-methyl 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethanethioate (PubChem CID 146606124) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is S-methyl 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethanethioate.

Molecular Properties

Compound NameS-methyl 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethanethioate
PubChem CID146606124
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC NameS-methyl 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethanethioate
SMILESCSC(=O)COCCOCCN(C)C
InChIInChI=1S/C9H19NO3S/c1-10(2)4-5-12-6-7-13-8-9(11)14-3/h4-8H2,1-3H3
InChIKeyAGCFFVXTEUNDSD-UHFFFAOYSA-N
XLogP0.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(dimethylamino)ethoxy]ethoxy]-N,N-dimethylethanamine;ethane
CID 168987783
ethyl 2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]acetate
CID 20553419
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 154730088
4-[2-(dimethylamino)ethoxy]-3-oxobutanoic acid
CID 88700025
6-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate
CID 168892132
2-[2-(dimethylamino)ethoxy]-N,N-dipentylacetamide
CID 175987160
2-[2-(dimethylamino)ethoxy]-N-ethylacetamide
CID 170742434
2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethylcarbamic acid
CID 126503687
2-[2-(dimethylamino)ethoxy]ethanol
CID 158737336
tert-butyl 3-[2-[2-(dimethylamino)ethoxy]ethoxy]propanoate
CID 14833119
4-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 21421399
2-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2,2,2-trifluoroacetic acid
CID 175688444

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethanethioate?
The IUPAC name of S-methyl 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethanethioate (CID 146606124) is S-methyl 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethanethioate.
What is the SMILES notation for S-methyl 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethanethioate?
The canonical SMILES for S-methyl 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethanethioate is CSC(=O)COCCOCCN(C)C.
What is the InChIKey of S-methyl 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethanethioate?
The InChIKey is AGCFFVXTEUNDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-10(2)4-5-12-6-7-13-8-9(11)14-3/h4-8H2,1-3H3.
What are the key properties of S-methyl 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethanethioate?
S-methyl 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethanethioate has a molecular weight of 221.32 g/mol, XLogP of 0.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethanethioate is sourced from PubChem (CID 146606124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).