2-(3-methoxypropoxy)ethyl 2-sulfanylbenzoate

C13H18O4S — CID 107019127

IUPAC2-(3-methoxypropoxy)ethyl 2-sulfanylbenzoate
SMILESCOCCCOCCOC(=O)c1ccccc1S
InChIInChI=1S/C13H18O4S/c1-15-7-4-8-16-9-10-17-13(14)11-5-2-3-6-12(11)18/h2-3,5-6,18H,4,7-10H2,1H3
InChIKeyMSFZAWZEOOSQMQ-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.19
Rot. Bonds8

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

2-(3-methoxypropoxy)ethyl 2-sulfanylbenzoate (PubChem CID 107019127) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-(3-methoxypropoxy)ethyl 2-sulfanylbenzoate.

Molecular Properties

Compound Name2-(3-methoxypropoxy)ethyl 2-sulfanylbenzoate
PubChem CID107019127
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name2-(3-methoxypropoxy)ethyl 2-sulfanylbenzoate
SMILESCOCCCOCCOC(=O)c1ccccc1S
InChIInChI=1S/C13H18O4S/c1-15-7-4-8-16-9-10-17-13(14)11-5-2-3-6-12(11)18/h2-3,5-6,18H,4,7-10H2,1H3
InChIKeyMSFZAWZEOOSQMQ-UHFFFAOYSA-N
XLogP2.19
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.19
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'}

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Related Compounds

2-propoxyethyl 2-sulfanylbenzoate
CID 107018768
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate
CID 71446016
1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[2-(2-methoxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 153260877
2-(3-methoxypropoxy)ethyl 2-amino-3-methoxybenzoate
CID 103179310
2-(3-methoxypropoxy)ethyl 2-amino-3-bromobenzoate
CID 103178661
bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547
3-(2-methoxyethoxy)propyl 2-(methylamino)benzoate
CID 103403616
2-(3-methoxypropoxycarbonyl)benzoic acid
CID 150715218
3-methoxypropyl 2-aminobenzoate
CID 61278385
bis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate
CID 142688933
3-(2-methoxyethoxy)propyl 2-fluoro-3-methylbenzoate
CID 103407273
3-methoxypropyl 2-fluorobenzoate
CID 63297243

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropoxy)ethyl 2-sulfanylbenzoate?
The IUPAC name of 2-(3-methoxypropoxy)ethyl 2-sulfanylbenzoate (CID 107019127) is 2-(3-methoxypropoxy)ethyl 2-sulfanylbenzoate.
What is the SMILES notation for 2-(3-methoxypropoxy)ethyl 2-sulfanylbenzoate?
The canonical SMILES for 2-(3-methoxypropoxy)ethyl 2-sulfanylbenzoate is COCCCOCCOC(=O)c1ccccc1S.
What is the InChIKey of 2-(3-methoxypropoxy)ethyl 2-sulfanylbenzoate?
The InChIKey is MSFZAWZEOOSQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-15-7-4-8-16-9-10-17-13(14)11-5-2-3-6-12(11)18/h2-3,5-6,18H,4,7-10H2,1H3.
What are the key properties of 2-(3-methoxypropoxy)ethyl 2-sulfanylbenzoate?
2-(3-methoxypropoxy)ethyl 2-sulfanylbenzoate has a molecular weight of 270.35 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropoxy)ethyl 2-sulfanylbenzoate is sourced from PubChem (CID 107019127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).