methyl 3-[2-(2-hydroxyethoxy)ethylsulfanyl]propanoate

C8H16O4S — CID 61076958

IUPACmethyl 3-[2-(2-hydroxyethoxy)ethylsulfanyl]propanoate
SMILESCOC(=O)CCSCCOCCO
InChIInChI=1S/C8H16O4S/c1-11-8(10)2-6-13-7-5-12-4-3-9/h9H,2-7H2,1H3
InChIKeyWMLIWDGLSKWWIO-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.29
Rot. Bonds8

About methyl 3-[2-(2-hydroxyethoxy)ethylsulfanyl]propanoate

methyl 3-[2-(2-hydroxyethoxy)ethylsulfanyl]propanoate (PubChem CID 61076958) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is methyl 3-[2-(2-hydroxyethoxy)ethylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-hydroxyethoxy)ethylsulfanyl]propanoate
PubChem CID61076958
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Namemethyl 3-[2-(2-hydroxyethoxy)ethylsulfanyl]propanoate
SMILESCOC(=O)CCSCCOCCO
InChIInChI=1S/C8H16O4S/c1-11-8(10)2-6-13-7-5-12-4-3-9/h9H,2-7H2,1H3
InChIKeyWMLIWDGLSKWWIO-UHFFFAOYSA-N
XLogP0.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-hydroxyethoxy)ethylsulfanyl]propanoate?
The IUPAC name of methyl 3-[2-(2-hydroxyethoxy)ethylsulfanyl]propanoate (CID 61076958) is methyl 3-[2-(2-hydroxyethoxy)ethylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[2-(2-hydroxyethoxy)ethylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[2-(2-hydroxyethoxy)ethylsulfanyl]propanoate is COC(=O)CCSCCOCCO.
What is the InChIKey of methyl 3-[2-(2-hydroxyethoxy)ethylsulfanyl]propanoate?
The InChIKey is WMLIWDGLSKWWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-11-8(10)2-6-13-7-5-12-4-3-9/h9H,2-7H2,1H3.
What are the key properties of methyl 3-[2-(2-hydroxyethoxy)ethylsulfanyl]propanoate?
methyl 3-[2-(2-hydroxyethoxy)ethylsulfanyl]propanoate has a molecular weight of 208.28 g/mol, XLogP of 0.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-hydroxyethoxy)ethylsulfanyl]propanoate is sourced from PubChem (CID 61076958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).