methyl 3-(3-acetylsulfanylpropoxy)-2-methoxypropanoate

C10H18O5S — CID 134600102

IUPACmethyl 3-(3-acetylsulfanylpropoxy)-2-methoxypropanoate
SMILESCOC(=O)C(COCCCSC(C)=O)OC
InChIInChI=1S/C10H18O5S/c1-8(11)16-6-4-5-15-7-9(13-2)10(12)14-3/h9H,4-7H2,1-3H3
InChIKeyHEPNUACOBZJILV-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.86
Rot. Bonds8

About methyl 3-(3-acetylsulfanylpropoxy)-2-methoxypropanoate

methyl 3-(3-acetylsulfanylpropoxy)-2-methoxypropanoate (PubChem CID 134600102) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl 3-(3-acetylsulfanylpropoxy)-2-methoxypropanoate.

Molecular Properties

Compound Namemethyl 3-(3-acetylsulfanylpropoxy)-2-methoxypropanoate
PubChem CID134600102
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Namemethyl 3-(3-acetylsulfanylpropoxy)-2-methoxypropanoate
SMILESCOC(=O)C(COCCCSC(C)=O)OC
InChIInChI=1S/C10H18O5S/c1-8(11)16-6-4-5-15-7-9(13-2)10(12)14-3/h9H,4-7H2,1-3H3
InChIKeyHEPNUACOBZJILV-UHFFFAOYSA-N
XLogP0.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-(3-acetylsulfanylpropoxy)-2-methoxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-acetylsulfanylpropoxy)-2-methoxypropanoate?
The IUPAC name of methyl 3-(3-acetylsulfanylpropoxy)-2-methoxypropanoate (CID 134600102) is methyl 3-(3-acetylsulfanylpropoxy)-2-methoxypropanoate.
What is the SMILES notation for methyl 3-(3-acetylsulfanylpropoxy)-2-methoxypropanoate?
The canonical SMILES for methyl 3-(3-acetylsulfanylpropoxy)-2-methoxypropanoate is COC(=O)C(COCCCSC(C)=O)OC.
What is the InChIKey of methyl 3-(3-acetylsulfanylpropoxy)-2-methoxypropanoate?
The InChIKey is HEPNUACOBZJILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5S/c1-8(11)16-6-4-5-15-7-9(13-2)10(12)14-3/h9H,4-7H2,1-3H3.
What are the key properties of methyl 3-(3-acetylsulfanylpropoxy)-2-methoxypropanoate?
methyl 3-(3-acetylsulfanylpropoxy)-2-methoxypropanoate has a molecular weight of 250.32 g/mol, XLogP of 0.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-acetylsulfanylpropoxy)-2-methoxypropanoate is sourced from PubChem (CID 134600102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).