methyl 3-(2,2-diethoxyethylsulfanyl)propanoate

C10H20O4S — CID 13306479

IUPACmethyl 3-(2,2-diethoxyethylsulfanyl)propanoate
SMILESCCOC(CSCCC(=O)OC)OCC
InChIInChI=1S/C10H20O4S/c1-4-13-10(14-5-2)8-15-7-6-9(11)12-3/h10H,4-8H2,1-3H3
InChIKeyFIZIMQRIOXFHFX-UHFFFAOYSA-N
MW236.33 g/mol
LogP1.68
Rot. Bonds9

About methyl 3-(2,2-diethoxyethylsulfanyl)propanoate

methyl 3-(2,2-diethoxyethylsulfanyl)propanoate (PubChem CID 13306479) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is methyl 3-(2,2-diethoxyethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,2-diethoxyethylsulfanyl)propanoate
PubChem CID13306479
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Namemethyl 3-(2,2-diethoxyethylsulfanyl)propanoate
SMILESCCOC(CSCCC(=O)OC)OCC
InChIInChI=1S/C10H20O4S/c1-4-13-10(14-5-2)8-15-7-6-9(11)12-3/h10H,4-8H2,1-3H3
InChIKeyFIZIMQRIOXFHFX-UHFFFAOYSA-N
XLogP1.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-diethoxyethylsulfanyl)propanoate?
The IUPAC name of methyl 3-(2,2-diethoxyethylsulfanyl)propanoate (CID 13306479) is methyl 3-(2,2-diethoxyethylsulfanyl)propanoate.
What is the SMILES notation for methyl 3-(2,2-diethoxyethylsulfanyl)propanoate?
The canonical SMILES for methyl 3-(2,2-diethoxyethylsulfanyl)propanoate is CCOC(CSCCC(=O)OC)OCC.
What is the InChIKey of methyl 3-(2,2-diethoxyethylsulfanyl)propanoate?
The InChIKey is FIZIMQRIOXFHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-4-13-10(14-5-2)8-15-7-6-9(11)12-3/h10H,4-8H2,1-3H3.
What are the key properties of methyl 3-(2,2-diethoxyethylsulfanyl)propanoate?
methyl 3-(2,2-diethoxyethylsulfanyl)propanoate has a molecular weight of 236.33 g/mol, XLogP of 1.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-diethoxyethylsulfanyl)propanoate is sourced from PubChem (CID 13306479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).