2-(3-methoxypropoxy)ethyl 2-sulfanylpropanoate

C9H18O4S — CID 107019121

IUPAC2-(3-methoxypropoxy)ethyl 2-sulfanylpropanoate
SMILESCOCCCOCCOC(=O)C(C)S
InChIInChI=1S/C9H18O4S/c1-8(14)9(10)13-7-6-12-5-3-4-11-2/h8,14H,3-7H2,1-2H3
InChIKeyWIFWJHVLBVFZLI-UHFFFAOYSA-N
MW222.31 g/mol
LogP0.90
Rot. Bonds8

About 2-(3-methoxypropoxy)ethyl 2-sulfanylpropanoate

2-(3-methoxypropoxy)ethyl 2-sulfanylpropanoate (PubChem CID 107019121) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-(3-methoxypropoxy)ethyl 2-sulfanylpropanoate.

Molecular Properties

Compound Name2-(3-methoxypropoxy)ethyl 2-sulfanylpropanoate
PubChem CID107019121
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name2-(3-methoxypropoxy)ethyl 2-sulfanylpropanoate
SMILESCOCCCOCCOC(=O)C(C)S
InChIInChI=1S/C9H18O4S/c1-8(14)9(10)13-7-6-12-5-3-4-11-2/h8,14H,3-7H2,1-2H3
InChIKeyWIFWJHVLBVFZLI-UHFFFAOYSA-N
XLogP0.90
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxypropyl 2-sulfanylpropanoate
CID 107018238
2-(3-methoxypropoxy)ethyl 2-(methylamino)propanoate
CID 103178278
3-(2-methoxyethoxy)propyl 3-amino-2-methylbutanoate
CID 103403540
2-(3-methoxypropoxy)ethyl (2S)-2-amino-3,3-dimethylbutanoate
CID 103178228
2-(3-methoxypropoxy)ethyl 6-amino-2-methylheptanoate
CID 103178676
2-(3-methoxypropoxy)ethyl carbonochloridate
CID 103176615
3-(2-methoxyethoxy)propyl 2-methoxyethyl carbonate
CID 87247503
2-(3-methoxypropoxy)ethyl 2-(aminomethyl)butanoate
CID 103178431
2-[2-(3-methoxypropoxy)ethoxy]propanamide
CID 103179570
3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol
CID 155650334
2-(3-methoxypropoxy)ethyl 6-aminohexanoate
CID 103178476
2-methoxyethyl 3-methyl-2-sulfanylbutanoate
CID 107018500

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropoxy)ethyl 2-sulfanylpropanoate?
The IUPAC name of 2-(3-methoxypropoxy)ethyl 2-sulfanylpropanoate (CID 107019121) is 2-(3-methoxypropoxy)ethyl 2-sulfanylpropanoate.
What is the SMILES notation for 2-(3-methoxypropoxy)ethyl 2-sulfanylpropanoate?
The canonical SMILES for 2-(3-methoxypropoxy)ethyl 2-sulfanylpropanoate is COCCCOCCOC(=O)C(C)S.
What is the InChIKey of 2-(3-methoxypropoxy)ethyl 2-sulfanylpropanoate?
The InChIKey is WIFWJHVLBVFZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-8(14)9(10)13-7-6-12-5-3-4-11-2/h8,14H,3-7H2,1-2H3.
What are the key properties of 2-(3-methoxypropoxy)ethyl 2-sulfanylpropanoate?
2-(3-methoxypropoxy)ethyl 2-sulfanylpropanoate has a molecular weight of 222.31 g/mol, XLogP of 0.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropoxy)ethyl 2-sulfanylpropanoate is sourced from PubChem (CID 107019121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).