S-(2-ethoxyethyl) 2-hydroxyethanethioate

C6H12O3S — CID 57098905

IUPACS-(2-ethoxyethyl) 2-hydroxyethanethioate
SMILESCCOCCSC(=O)CO
InChIInChI=1S/C6H12O3S/c1-2-9-3-4-10-6(8)5-7/h7H,2-5H2,1H3
InChIKeyFQZDMFWAHAEOIP-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.28
Rot. Bonds5

About S-(2-ethoxyethyl) 2-hydroxyethanethioate

S-(2-ethoxyethyl) 2-hydroxyethanethioate (PubChem CID 57098905) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is S-(2-ethoxyethyl) 2-hydroxyethanethioate.

Molecular Properties

Compound NameS-(2-ethoxyethyl) 2-hydroxyethanethioate
PubChem CID57098905
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC NameS-(2-ethoxyethyl) 2-hydroxyethanethioate
SMILESCCOCCSC(=O)CO
InChIInChI=1S/C6H12O3S/c1-2-9-3-4-10-6(8)5-7/h7H,2-5H2,1H3
InChIKeyFQZDMFWAHAEOIP-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-[2-(2-ethoxyethoxy)ethyl] ethanethioate
CID 10607788
S-ethyl 2-hydroxyethanethioate
CID 57098490
1-ethoxy-2-[2-[2-[2-(2-ethoxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethane
CID 5171446
S-[3-(hydroxymethoxy)propyl] propanethioate
CID 118964776
2-[3-(2-ethoxyethylsulfanyl)propylamino]ethylcarbamic acid
CID 19047866
S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate
CID 132596097
ethyl 8-(2-ethoxyethylsulfanyl)octanoate
CID 15020144
2-(2-ethoxyethylsulfanyl)propan-1-ol
CID 115659436
2-ethoxyethanol;propanoic acid
CID 71354268
1,9-diethoxynonan-5-one
CID 150666797
2-(2-ethoxyethoxy)ethanol;propan-2-one
CID 158361782
bis(2-ethoxyethanol);oxotitanium(2+);propane
CID 88698682

Frequently Asked Questions

What is the IUPAC name of S-(2-ethoxyethyl) 2-hydroxyethanethioate?
The IUPAC name of S-(2-ethoxyethyl) 2-hydroxyethanethioate (CID 57098905) is S-(2-ethoxyethyl) 2-hydroxyethanethioate.
What is the SMILES notation for S-(2-ethoxyethyl) 2-hydroxyethanethioate?
The canonical SMILES for S-(2-ethoxyethyl) 2-hydroxyethanethioate is CCOCCSC(=O)CO.
What is the InChIKey of S-(2-ethoxyethyl) 2-hydroxyethanethioate?
The InChIKey is FQZDMFWAHAEOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-2-9-3-4-10-6(8)5-7/h7H,2-5H2,1H3.
What are the key properties of S-(2-ethoxyethyl) 2-hydroxyethanethioate?
S-(2-ethoxyethyl) 2-hydroxyethanethioate 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-ethoxyethyl) 2-hydroxyethanethioate is sourced from PubChem (CID 57098905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).