S-(3-hydroxypropyl) ethanethioate

C5H10O2S — CID 537921

IUPACS-(3-hydroxypropyl) ethanethioate
SMILESCC(=O)SCCCO
InChIInChI=1S/C5H10O2S/c1-5(7)8-4-2-3-6/h6H,2-4H2,1H3
InChIKeyADIJNQVLNHDJIF-UHFFFAOYSA-N
MW134.20 g/mol
LogP0.65
Rot. Bonds3

About S-(3-hydroxypropyl) ethanethioate

S-(3-hydroxypropyl) ethanethioate (PubChem CID 537921) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is S-(3-hydroxypropyl) ethanethioate.

Molecular Properties

Compound NameS-(3-hydroxypropyl) ethanethioate
PubChem CID537921
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC NameS-(3-hydroxypropyl) ethanethioate
SMILESCC(=O)SCCCO
InChIInChI=1S/C5H10O2S/c1-5(7)8-4-2-3-6/h6H,2-4H2,1H3
InChIKeyADIJNQVLNHDJIF-UHFFFAOYSA-N
XLogP0.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3-hydroxypropyl) ethanethioate?
The IUPAC name of S-(3-hydroxypropyl) ethanethioate (CID 537921) is S-(3-hydroxypropyl) ethanethioate.
What is the SMILES notation for S-(3-hydroxypropyl) ethanethioate?
The canonical SMILES for S-(3-hydroxypropyl) ethanethioate is CC(=O)SCCCO.
What is the InChIKey of S-(3-hydroxypropyl) ethanethioate?
The InChIKey is ADIJNQVLNHDJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S/c1-5(7)8-4-2-3-6/h6H,2-4H2,1H3.
What are the key properties of S-(3-hydroxypropyl) ethanethioate?
S-(3-hydroxypropyl) ethanethioate has a molecular weight of 134.20 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-hydroxypropyl) ethanethioate is sourced from PubChem (CID 537921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).