2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate

C13H18O5S — CID 71446016

IUPAC2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate
SMILESO=C(OCCOCCOCCO)c1ccccc1S
InChIInChI=1S/C13H18O5S/c14-5-6-16-7-8-17-9-10-18-13(15)11-3-1-2-4-12(11)19/h1-4,14,19H,5-10H2
InChIKeyJSYINVXQOVFWNB-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.16
Rot. Bonds9

About 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate (PubChem CID 71446016) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate
PubChem CID71446016
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate
SMILESO=C(OCCOCCOCCO)c1ccccc1S
InChIInChI=1S/C13H18O5S/c14-5-6-16-7-8-17-9-10-18-13(15)11-3-1-2-4-12(11)19/h1-4,14,19H,5-10H2
InChIKeyJSYINVXQOVFWNB-UHFFFAOYSA-N
XLogP1.16
TPSA64.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
cadmium(2+);bis(2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoate)
CID 101274297
1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[2-(2-methoxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 153260877
2-(3-methoxypropoxy)ethyl 2-sulfanylbenzoate
CID 107019127
1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 170841279
bis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate
CID 142688933
2-cyclopropylethyl 2-sulfanylbenzoate
CID 106207984
dibutyl benzene-1,2-dicarboxylate;2-(2-hydroxyethoxy)ethanol
CID 21326814
2-[2-[2-[2-(2-phenylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2-phenylbenzoate
CID 23024567
2-(2-hydroxyethoxycarbonyl)benzoate
CID 7034609
2-(2-hydroxyethoxy)ethyl 3-acetyl-2-acetyloxybenzoate
CID 22620908
2-hydroxybenzoic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 70560732

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate (CID 71446016) is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate is O=C(OCCOCCOCCO)c1ccccc1S.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate?
The InChIKey is JSYINVXQOVFWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c14-5-6-16-7-8-17-9-10-18-13(15)11-3-1-2-4-12(11)19/h1-4,14,19H,5-10H2.
What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate?
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate has a molecular weight of 286.35 g/mol, XLogP of 1.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate is sourced from PubChem (CID 71446016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).