(2-hydroxy-2-sulfanylethyl) prop-2-enoate

C5H8O3S — CID 150473785

IUPAC(2-hydroxy-2-sulfanylethyl) prop-2-enoate
SMILESC=CC(=O)OCC(O)S
InChIInChI=1S/C5H8O3S/c1-2-4(6)8-3-5(7)9/h2,5,7,9H,1,3H2
InChIKeyHSJAPTYNIYQYKD-UHFFFAOYSA-N
MW148.18 g/mol
LogP-0.04
Rot. Bonds3

About (2-hydroxy-2-sulfanylethyl) prop-2-enoate

(2-hydroxy-2-sulfanylethyl) prop-2-enoate (PubChem CID 150473785) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is (2-hydroxy-2-sulfanylethyl) prop-2-enoate.

Molecular Properties

Compound Name(2-hydroxy-2-sulfanylethyl) prop-2-enoate
PubChem CID150473785
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Name(2-hydroxy-2-sulfanylethyl) prop-2-enoate
SMILESC=CC(=O)OCC(O)S
InChIInChI=1S/C5H8O3S/c1-2-4(6)8-3-5(7)9/h2,5,7,9H,1,3H2
InChIKeyHSJAPTYNIYQYKD-UHFFFAOYSA-N
XLogP-0.04
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(sulfanyl)ethyl prop-2-enoate
CID 150173166
(2-hydroxy-3-sulfanylpropyl) prop-2-enoate
CID 90160037
2-hydroxy-3-prop-2-enoyloxypropanoic acid
CID 118523879
(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
2-hydroxypropyl 2-methyl-3-prop-2-enoyloxypropanoate
CID 151533065
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
[(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate
CID 87646128
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propyl prop-2-enoate
CID 21458421
(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
CID 176752228
2-hydroxypropyl prop-2-enoate;phosphono prop-2-enoate
CID 174553510
2-hydroxypropyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 87645006

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-sulfanylethyl) prop-2-enoate?
The IUPAC name of (2-hydroxy-2-sulfanylethyl) prop-2-enoate (CID 150473785) is (2-hydroxy-2-sulfanylethyl) prop-2-enoate.
What is the SMILES notation for (2-hydroxy-2-sulfanylethyl) prop-2-enoate?
The canonical SMILES for (2-hydroxy-2-sulfanylethyl) prop-2-enoate is C=CC(=O)OCC(O)S.
What is the InChIKey of (2-hydroxy-2-sulfanylethyl) prop-2-enoate?
The InChIKey is HSJAPTYNIYQYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c1-2-4(6)8-3-5(7)9/h2,5,7,9H,1,3H2.
What are the key properties of (2-hydroxy-2-sulfanylethyl) prop-2-enoate?
(2-hydroxy-2-sulfanylethyl) prop-2-enoate has a molecular weight of 148.18 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-sulfanylethyl) prop-2-enoate is sourced from PubChem (CID 150473785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).