S-(1-hydroxyethyl) ethanethioate

C4H8O2S — CID 18544359

IUPACS-(1-hydroxyethyl) ethanethioate
SMILESCC(=O)SC(C)O
InChIInChI=1S/C4H8O2S/c1-3(5)7-4(2)6/h3,5H,1-2H3
InChIKeyAEYZLIBKMMGUTL-UHFFFAOYSA-N
MW120.17 g/mol
LogP0.60
Rot. Bonds1

About S-(1-hydroxyethyl) ethanethioate

S-(1-hydroxyethyl) ethanethioate (PubChem CID 18544359) has the molecular formula C4H8O2S and a molecular weight of 120.17 g/mol. Its IUPAC name is S-(1-hydroxyethyl) ethanethioate.

Molecular Properties

Compound NameS-(1-hydroxyethyl) ethanethioate
PubChem CID18544359
Molecular FormulaC4H8O2S
Molecular Weight120.17 g/mol
Exact Mass120.02
IUPAC NameS-(1-hydroxyethyl) ethanethioate
SMILESCC(=O)SC(C)O
InChIInChI=1S/C4H8O2S/c1-3(5)7-4(2)6/h3,5H,1-2H3
InChIKeyAEYZLIBKMMGUTL-UHFFFAOYSA-N
XLogP0.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.17
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(1-hydroxyethyl) ethanethioate?
The IUPAC name of S-(1-hydroxyethyl) ethanethioate (CID 18544359) is S-(1-hydroxyethyl) ethanethioate.
What is the SMILES notation for S-(1-hydroxyethyl) ethanethioate?
The canonical SMILES for S-(1-hydroxyethyl) ethanethioate is CC(=O)SC(C)O.
What is the InChIKey of S-(1-hydroxyethyl) ethanethioate?
The InChIKey is AEYZLIBKMMGUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S/c1-3(5)7-4(2)6/h3,5H,1-2H3.
What are the key properties of S-(1-hydroxyethyl) ethanethioate?
S-(1-hydroxyethyl) ethanethioate has a molecular weight of 120.17 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-hydroxyethyl) ethanethioate is sourced from PubChem (CID 18544359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).