S-[2-(2-hydroxyethoxy)ethyl] ethanethioate

C6H12O3S — CID 58879684

IUPACS-[2-(2-hydroxyethoxy)ethyl] ethanethioate
SMILESCC(=O)SCCOCCO
InChIInChI=1S/C6H12O3S/c1-6(8)10-5-4-9-3-2-7/h7H,2-5H2,1H3
InChIKeyAMSOCLBCWBHQKH-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.28
Rot. Bonds5

About S-[2-(2-hydroxyethoxy)ethyl] ethanethioate

S-[2-(2-hydroxyethoxy)ethyl] ethanethioate (PubChem CID 58879684) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is S-[2-(2-hydroxyethoxy)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(2-hydroxyethoxy)ethyl] ethanethioate
PubChem CID58879684
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC NameS-[2-(2-hydroxyethoxy)ethyl] ethanethioate
SMILESCC(=O)SCCOCCO
InChIInChI=1S/C6H12O3S/c1-6(8)10-5-4-9-3-2-7/h7H,2-5H2,1H3
InChIKeyAMSOCLBCWBHQKH-UHFFFAOYSA-N
XLogP0.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-acetyl-PEG4-alcohol
CID 51340999
S-[2-(2-methoxyethoxy)ethyl] ethanethioate
CID 22033250
Hydroxyl-1,4-thioxane
CID 58183698
2-((2-(2-Hydroxyethoxy)ethyl)thio)ethanol
CID 3020660
2-(2-Methylsulfanylethoxy)ethanol
CID 17769798
2-[2-(2-Ethylthioethoxy)ethoxy]ethan-1-ol
CID 4133405
2-(2-Ethylthioethoxy)ethan-1-ol
CID 17769796
1,3-Oxathiolan-2-ylmethanol
CID 17877495
[4-(Hydroxymethyl)-1,3-oxathietan-2-yl]methanol
CID 18435156
2-(Hydroxymethyl)-1,3-oxathiolan-4-ol
CID 21279158
(R)-(1,3-Oxathiolan-2-yl)methanol
CID 46244896
2(S)-(hydroxymethyl)-1,3-oxathiolane
CID 46244897

Frequently Asked Questions

What is the IUPAC name of S-[2-(2-hydroxyethoxy)ethyl] ethanethioate?
The IUPAC name of S-[2-(2-hydroxyethoxy)ethyl] ethanethioate (CID 58879684) is S-[2-(2-hydroxyethoxy)ethyl] ethanethioate.
What is the SMILES notation for S-[2-(2-hydroxyethoxy)ethyl] ethanethioate?
The canonical SMILES for S-[2-(2-hydroxyethoxy)ethyl] ethanethioate is CC(=O)SCCOCCO.
What is the InChIKey of S-[2-(2-hydroxyethoxy)ethyl] ethanethioate?
The InChIKey is AMSOCLBCWBHQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-6(8)10-5-4-9-3-2-7/h7H,2-5H2,1H3.
What are the key properties of S-[2-(2-hydroxyethoxy)ethyl] ethanethioate?
S-[2-(2-hydroxyethoxy)ethyl] ethanethioate has a molecular weight of 164.23 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-hydroxyethoxy)ethyl] ethanethioate is sourced from PubChem (CID 58879684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).