methyl 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate

C18H34O5S — CID 59422683

IUPACmethyl 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate
SMILESCOC(=O)COCCOCCCCCCCCCCCSC(C)=O
InChIInChI=1S/C18H34O5S/c1-17(19)24-15-11-9-7-5-3-4-6-8-10-12-22-13-14-23-16-18(20)21-2/h3-16H2,1-2H3
InChIKeyWACCISOPCPYFQF-UHFFFAOYSA-N
MW362.53 g/mol
LogP3.98
Rot. Bonds17

About methyl 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate

methyl 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate (PubChem CID 59422683) has the molecular formula C18H34O5S and a molecular weight of 362.53 g/mol. Its IUPAC name is methyl 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate
PubChem CID59422683
Molecular FormulaC18H34O5S
Molecular Weight362.53 g/mol
Exact Mass362.21
IUPAC Namemethyl 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate
SMILESCOC(=O)COCCOCCCCCCCCCCCSC(C)=O
InChIInChI=1S/C18H34O5S/c1-17(19)24-15-11-9-7-5-3-4-6-8-10-12-22-13-14-23-16-18(20)21-2/h3-16H2,1-2H3
InChIKeyWACCISOPCPYFQF-UHFFFAOYSA-N
XLogP3.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.53
LogP ≤ 53.98
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 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate with MolForge

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

Launch Full Analysis

Related Compounds

S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate
CID 59345691
methyl 2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]ethoxy]acetate
CID 71676237
methyl 2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethoxy]acetate
CID 4170388
methyl 2-(5-hydroxypentoxy)acetate
CID 71343712
methyl 2-(2-butoxyethoxy)acetate
CID 21093221
methyl 2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 91694163
S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate
CID 132596097
tert-butyl 2-[2-(2-acetylsulfanylethoxy)ethoxy]acetate
CID 167520638
12-acetylsulfanyldodecyl 2-chloroacetate
CID 101437567
S-[3-[3-(3-acetylsulfanylpropoxy)-2-[3-[3-(3-acetylsulfanylpropoxy)-2,2-bis(3-acetylsulfanylpropoxymethyl)propoxy]propoxymethyl]-2-(3-acetylsulfanylpropoxymethyl)propoxy]propyl] ethanethioate
CID 167662693
S-[4-[(9Z,12Z)-octadeca-9,12-dienoxy]butyl] ethanethioate
CID 129282162
methyl 2-[[2-[2-[5-(2-oxopropoxy)pentoxy]ethoxy]acetyl]amino]acetate
CID 126628431

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate?
The IUPAC name of methyl 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate (CID 59422683) is methyl 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate.
What is the SMILES notation for methyl 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate?
The canonical SMILES for methyl 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate is COC(=O)COCCOCCCCCCCCCCCSC(C)=O.
What is the InChIKey of methyl 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate?
The InChIKey is WACCISOPCPYFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5S/c1-17(19)24-15-11-9-7-5-3-4-6-8-10-12-22-13-14-23-16-18(20)21-2/h3-16H2,1-2H3.
What are the key properties of methyl 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate?
methyl 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate has a molecular weight of 362.53 g/mol, XLogP of 3.98, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate is sourced from PubChem (CID 59422683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).