O-ethenyl 2-hydroxypropanethioate

C5H8O2S — CID 154156558

IUPACO-ethenyl 2-hydroxypropanethioate
SMILESC=COC(=S)C(C)O
InChIInChI=1S/C5H8O2S/c1-3-7-5(8)4(2)6/h3-4,6H,1H2,2H3
InChIKeyPQXXBIOMPKZKBV-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.85
Rot. Bonds2

About O-ethenyl 2-hydroxypropanethioate

O-ethenyl 2-hydroxypropanethioate (PubChem CID 154156558) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is O-ethenyl 2-hydroxypropanethioate.

Molecular Properties

Compound NameO-ethenyl 2-hydroxypropanethioate
PubChem CID154156558
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC NameO-ethenyl 2-hydroxypropanethioate
SMILESC=COC(=S)C(C)O
InChIInChI=1S/C5H8O2S/c1-3-7-5(8)4(2)6/h3-4,6H,1H2,2H3
InChIKeyPQXXBIOMPKZKBV-UHFFFAOYSA-N
XLogP0.85
TPSA29.46 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 ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-(2-hydroxypropanethioyl) 2-hydroxypropanethioate
CID 87785980
1-O,4-O-bis(ethenyl) (E)-but-2-enebis(thioate)
CID 139619661
ethene;ethenyl acetate;2-hydroxypropanoic acid
CID 174695365
O-(1-aminoethyl) 2-hydroxypropanethioate
CID 87565384
ethenyl 2-aminopropanoate
CID 23374910
O-[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-hydroxypropanethioate
CID 141169571
ethane;1-ethenoxyethanol
CID 143819454
ethenyl 2,2-dihydroxyacetate
CID 172859398
3-ethenoxy-2-methyl-3-oxopropanoic acid
CID 139933111
ethenyl 4-hydroxy-2-methylidenepentanoate
CID 57123538
1-ethenoxy-2-methylpropane;methanol
CID 174857186
ethenyl 1-fluoroethyl carbonate
CID 90239988

Frequently Asked Questions

What is the IUPAC name of O-ethenyl 2-hydroxypropanethioate?
The IUPAC name of O-ethenyl 2-hydroxypropanethioate (CID 154156558) is O-ethenyl 2-hydroxypropanethioate.
What is the SMILES notation for O-ethenyl 2-hydroxypropanethioate?
The canonical SMILES for O-ethenyl 2-hydroxypropanethioate is C=COC(=S)C(C)O.
What is the InChIKey of O-ethenyl 2-hydroxypropanethioate?
The InChIKey is PQXXBIOMPKZKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-3-7-5(8)4(2)6/h3-4,6H,1H2,2H3.
What are the key properties of O-ethenyl 2-hydroxypropanethioate?
O-ethenyl 2-hydroxypropanethioate has a molecular weight of 132.18 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethenyl 2-hydroxypropanethioate is sourced from PubChem (CID 154156558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).