ethyl 2-(2-hydroxyethylsulfanyl)acetate

C6H12O3S — CID 11030166

IUPACethyl 2-(2-hydroxyethylsulfanyl)acetate
SMILESCCOC(=O)CSCCO
InChIInChI=1S/C6H12O3S/c1-2-9-6(8)5-10-4-3-7/h7H,2-5H2,1H3
InChIKeyRHKODLRYDWUCFD-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.28
Rot. Bonds5

About ethyl 2-(2-hydroxyethylsulfanyl)acetate

ethyl 2-(2-hydroxyethylsulfanyl)acetate (PubChem CID 11030166) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is ethyl 2-(2-hydroxyethylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-hydroxyethylsulfanyl)acetate
PubChem CID11030166
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Nameethyl 2-(2-hydroxyethylsulfanyl)acetate
SMILESCCOC(=O)CSCCO
InChIInChI=1S/C6H12O3S/c1-2-9-6(8)5-10-4-3-7/h7H,2-5H2,1H3
InChIKeyRHKODLRYDWUCFD-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'}

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Related Compounds

ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
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ethyl 2-(2-methylsulfonylethylsulfanyl)acetate
CID 60672364
ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate
CID 79176458
ethyl 2-(7-fluoroheptylsulfanyl)acetate
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ethyl 2-(2-phosphonooxyethylsulfanyl)acetate
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ethyl 2-(6-fluorohexylsulfanyl)acetate
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[1-amino-2-(2-ethoxy-2-oxoethyl)sulfanylethylidene]azanium chloride
CID 10680078
ethyl 2-(3-bromo-2-oxopropyl)sulfanylacetate
CID 58875079
ethyl 5-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxopentanoate
CID 103485688
ethyl 2-bromosulfanylacetate
CID 12575404
1-ethoxy-1-oxo-2-sulfosulfanylethane
CID 13308351

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-hydroxyethylsulfanyl)acetate?
The IUPAC name of ethyl 2-(2-hydroxyethylsulfanyl)acetate (CID 11030166) is ethyl 2-(2-hydroxyethylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(2-hydroxyethylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(2-hydroxyethylsulfanyl)acetate is CCOC(=O)CSCCO.
What is the InChIKey of ethyl 2-(2-hydroxyethylsulfanyl)acetate?
The InChIKey is RHKODLRYDWUCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-2-9-6(8)5-10-4-3-7/h7H,2-5H2,1H3.
What are the key properties of ethyl 2-(2-hydroxyethylsulfanyl)acetate?
ethyl 2-(2-hydroxyethylsulfanyl)acetate 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 ethyl 2-(2-hydroxyethylsulfanyl)acetate is sourced from PubChem (CID 11030166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).