S-(2-hydroxyethyl) ethanethioate

C4H8O2S — CID 15078649

IUPACS-(2-hydroxyethyl) ethanethioate
SMILESCC(=O)SCCO
InChIInChI=1S/C4H8O2S/c1-4(6)7-3-2-5/h5H,2-3H2,1H3
InChIKeyURXXNPNLYCRXNE-UHFFFAOYSA-N
MW120.17 g/mol
LogP0.26
Rot. Bonds2

About S-(2-hydroxyethyl) ethanethioate

S-(2-hydroxyethyl) ethanethioate (PubChem CID 15078649) has the molecular formula C4H8O2S and a molecular weight of 120.17 g/mol. Its IUPAC name is S-(2-hydroxyethyl) ethanethioate.

Molecular Properties

Compound NameS-(2-hydroxyethyl) ethanethioate
PubChem CID15078649
Molecular FormulaC4H8O2S
Molecular Weight120.17 g/mol
Exact Mass120.02
IUPAC NameS-(2-hydroxyethyl) ethanethioate
SMILESCC(=O)SCCO
InChIInChI=1S/C4H8O2S/c1-4(6)7-3-2-5/h5H,2-3H2,1H3
InChIKeyURXXNPNLYCRXNE-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-(2-hydroxyethyl) ethanethioate?
The IUPAC name of S-(2-hydroxyethyl) ethanethioate (CID 15078649) is S-(2-hydroxyethyl) ethanethioate.
What is the SMILES notation for S-(2-hydroxyethyl) ethanethioate?
The canonical SMILES for S-(2-hydroxyethyl) ethanethioate is CC(=O)SCCO.
What is the InChIKey of S-(2-hydroxyethyl) ethanethioate?
The InChIKey is URXXNPNLYCRXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S/c1-4(6)7-3-2-5/h5H,2-3H2,1H3.
What are the key properties of S-(2-hydroxyethyl) ethanethioate?
S-(2-hydroxyethyl) ethanethioate 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-(2-hydroxyethyl) ethanethioate is sourced from PubChem (CID 15078649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).