2-(2-methoxyethoxy)ethyl 3-sulfanylbenzoate

C12H16O4S — CID 107019065

IUPAC2-(2-methoxyethoxy)ethyl 3-sulfanylbenzoate
SMILESCOCCOCCOC(=O)c1cccc(S)c1
InChIInChI=1S/C12H16O4S/c1-14-5-6-15-7-8-16-12(13)10-3-2-4-11(17)9-10/h2-4,9,17H,5-8H2,1H3
InChIKeyFOQWZPPEJZXFMQ-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.80
Rot. Bonds7

About 2-(2-methoxyethoxy)ethyl 3-sulfanylbenzoate

2-(2-methoxyethoxy)ethyl 3-sulfanylbenzoate (PubChem CID 107019065) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 3-sulfanylbenzoate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl 3-sulfanylbenzoate
PubChem CID107019065
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-(2-methoxyethoxy)ethyl 3-sulfanylbenzoate
SMILESCOCCOCCOC(=O)c1cccc(S)c1
InChIInChI=1S/C12H16O4S/c1-14-5-6-15-7-8-16-12(13)10-3-2-4-11(17)9-10/h2-4,9,17H,5-8H2,1H3
InChIKeyFOQWZPPEJZXFMQ-UHFFFAOYSA-N
XLogP1.80
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.80
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'}

Analyze 2-(2-methoxyethoxy)ethyl 3-sulfanylbenzoate 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

2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate
CID 104563130
(3-methoxy-3-methylbutyl) 3-sulfanylbenzoate
CID 107019178
2-phenoxyethyl 3-sulfanylbenzoate
CID 107018511
2-methoxyethyl 3-chlorosulfonylbenzoate
CID 16770984
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
2-(2-methoxyethoxy)ethyl 2-fluoro-5-sulfanylbenzoate
CID 107019067
azane;2-methoxyethyl benzoate
CID 174560204
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 158057497
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]phenyl]ethynyl]-5-(2-trimethylsilylethynyl)benzoate
CID 102463340
2-propoxyethyl 3-chlorobenzoate
CID 71145499

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl 3-sulfanylbenzoate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl 3-sulfanylbenzoate (CID 107019065) is 2-(2-methoxyethoxy)ethyl 3-sulfanylbenzoate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl 3-sulfanylbenzoate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl 3-sulfanylbenzoate is COCCOCCOC(=O)c1cccc(S)c1.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl 3-sulfanylbenzoate?
The InChIKey is FOQWZPPEJZXFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-14-5-6-15-7-8-16-12(13)10-3-2-4-11(17)9-10/h2-4,9,17H,5-8H2,1H3.
What are the key properties of 2-(2-methoxyethoxy)ethyl 3-sulfanylbenzoate?
2-(2-methoxyethoxy)ethyl 3-sulfanylbenzoate has a molecular weight of 256.32 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl 3-sulfanylbenzoate is sourced from PubChem (CID 107019065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).