S-ethyl 2-hydroxyethanethioate

C4H8O2S — CID 57098490

IUPACS-ethyl 2-hydroxyethanethioate
SMILESCCSC(=O)CO
InChIInChI=1S/C4H8O2S/c1-2-7-4(6)3-5/h5H,2-3H2,1H3
InChIKeyAKWUSYGCEGHCDF-UHFFFAOYSA-N
MW120.17 g/mol
LogP0.26
Rot. Bonds2

About S-ethyl 2-hydroxyethanethioate

S-ethyl 2-hydroxyethanethioate (PubChem CID 57098490) has the molecular formula C4H8O2S and a molecular weight of 120.17 g/mol. Its IUPAC name is S-ethyl 2-hydroxyethanethioate.

Molecular Properties

Compound NameS-ethyl 2-hydroxyethanethioate
PubChem CID57098490
Molecular FormulaC4H8O2S
Molecular Weight120.17 g/mol
Exact Mass120.02
IUPAC NameS-ethyl 2-hydroxyethanethioate
SMILESCCSC(=O)CO
InChIInChI=1S/C4H8O2S/c1-2-7-4(6)3-5/h5H,2-3H2,1H3
InChIKeyAKWUSYGCEGHCDF-UHFFFAOYSA-N
XLogP0.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.17
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-hydroxyethanethioate?
The IUPAC name of S-ethyl 2-hydroxyethanethioate (CID 57098490) is S-ethyl 2-hydroxyethanethioate.
What is the SMILES notation for S-ethyl 2-hydroxyethanethioate?
The canonical SMILES for S-ethyl 2-hydroxyethanethioate is CCSC(=O)CO.
What is the InChIKey of S-ethyl 2-hydroxyethanethioate?
The InChIKey is AKWUSYGCEGHCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S/c1-2-7-4(6)3-5/h5H,2-3H2,1H3.
What are the key properties of S-ethyl 2-hydroxyethanethioate?
S-ethyl 2-hydroxyethanethioate has a molecular weight of 120.17 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-hydroxyethanethioate is sourced from PubChem (CID 57098490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).