S-[(E)-3-hydroxyprop-2-enyl] ethanethioate

C5H8O2S — CID 71534895

IUPACS-[(E)-3-hydroxyprop-2-enyl] ethanethioate
SMILESCC(=O)SC/C=C/O
InChIInChI=1S/C5H8O2S/c1-5(7)8-4-2-3-6/h2-3,6H,4H2,1H3/b3-2+
InChIKeyCYLMSTFOMALZJB-NSCUHMNNSA-N
MW132.18 g/mol
LogP1.34
Rot. Bonds2

About S-[(E)-3-hydroxyprop-2-enyl] ethanethioate

S-[(E)-3-hydroxyprop-2-enyl] ethanethioate (PubChem CID 71534895) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is S-[(E)-3-hydroxyprop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[(E)-3-hydroxyprop-2-enyl] ethanethioate
PubChem CID71534895
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC NameS-[(E)-3-hydroxyprop-2-enyl] ethanethioate
SMILESCC(=O)SC/C=C/O
InChIInChI=1S/C5H8O2S/c1-5(7)8-4-2-3-6/h2-3,6H,4H2,1H3/b3-2+
InChIKeyCYLMSTFOMALZJB-NSCUHMNNSA-N
XLogP1.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-acetylsulfanylbut-2-enoate
CID 139621511
S-[(E)-3-thiophen-2-ylprop-2-enyl] ethanethioate
CID 71663485
S-[3-(2,3,5,6-tetramethylphenyl)prop-2-enyl] ethanethioate
CID 169458314
S-[3-(2-chlorothiophen-3-yl)prop-2-enyl] ethanethioate
CID 169456579
S-[3-[5-(hydroxymethyl)thiophen-3-yl]prop-2-enyl] ethanethioate
CID 169456613
S-[3-(4-hydroxy-2,6-dimethylphenyl)prop-2-enyl] ethanethioate
CID 169457133
S-[3-(2-fluoropyrimidin-5-yl)prop-2-enyl] ethanethioate
CID 169456623
S-[3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]prop-2-enyl] ethanethioate
CID 169456684
S-[3-(5-iodofuran-2-yl)prop-2-enyl] ethanethioate
CID 169458609
S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate
CID 169458246
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005
acetic acid;(E)-but-1-en-1-ol
CID 169488474

Frequently Asked Questions

What is the IUPAC name of S-[(E)-3-hydroxyprop-2-enyl] ethanethioate?
The IUPAC name of S-[(E)-3-hydroxyprop-2-enyl] ethanethioate (CID 71534895) is S-[(E)-3-hydroxyprop-2-enyl] ethanethioate.
What is the SMILES notation for S-[(E)-3-hydroxyprop-2-enyl] ethanethioate?
The canonical SMILES for S-[(E)-3-hydroxyprop-2-enyl] ethanethioate is CC(=O)SC/C=C/O.
What is the InChIKey of S-[(E)-3-hydroxyprop-2-enyl] ethanethioate?
The InChIKey is CYLMSTFOMALZJB-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H8O2S/c1-5(7)8-4-2-3-6/h2-3,6H,4H2,1H3/b3-2+.
What are the key properties of S-[(E)-3-hydroxyprop-2-enyl] ethanethioate?
S-[(E)-3-hydroxyprop-2-enyl] ethanethioate has a molecular weight of 132.18 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-3-hydroxyprop-2-enyl] ethanethioate is sourced from PubChem (CID 71534895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).