(2-hydroxy-2-sulfanylethyl) propanoate

C5H10O3S — CID 87972753

IUPAC(2-hydroxy-2-sulfanylethyl) propanoate
SMILESCCC(=O)OCC(O)S
InChIInChI=1S/C5H10O3S/c1-2-4(6)8-3-5(7)9/h5,7,9H,2-3H2,1H3
InChIKeyLVIYCBOYRSIGBV-UHFFFAOYSA-N
MW150.20 g/mol
LogP0.19
Rot. Bonds3

About (2-hydroxy-2-sulfanylethyl) propanoate

(2-hydroxy-2-sulfanylethyl) propanoate (PubChem CID 87972753) has the molecular formula C5H10O3S and a molecular weight of 150.20 g/mol. Its IUPAC name is (2-hydroxy-2-sulfanylethyl) propanoate.

Molecular Properties

Compound Name(2-hydroxy-2-sulfanylethyl) propanoate
PubChem CID87972753
Molecular FormulaC5H10O3S
Molecular Weight150.20 g/mol
Exact Mass150.04
IUPAC Name(2-hydroxy-2-sulfanylethyl) propanoate
SMILESCCC(=O)OCC(O)S
InChIInChI=1S/C5H10O3S/c1-2-4(6)8-3-5(7)9/h5,7,9H,2-3H2,1H3
InChIKeyLVIYCBOYRSIGBV-UHFFFAOYSA-N
XLogP0.19
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 50.19
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxy-2-methylbutyl) propanoate
CID 54448518
1-butoxybutane;2-hydroxypropyl propanoate
CID 87504806
(2-methyl-3-oxobutyl) propanoate
CID 87670763
[3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate
CID 10913266
(2S)-2-amino-3-propanoyloxypropanoic acid
CID 56621340
(2-hydroxy-3-propanoyloxypropyl) 2-methylbutanoate
CID 91017157
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
[2-hydroxy-3-[5-(2-hydroxy-3-propanoyloxypropoxy)pentoxy]propyl] propanoate
CID 160776856
2-methylhexyl propanoate
CID 14933483
2-(ethylamino)propyl propanoate
CID 153018782
2-cyanopropyl propanoate
CID 126994397
[(2R)-2-hydroxy-2-phenylethyl] propanoate
CID 10442612

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-sulfanylethyl) propanoate?
The IUPAC name of (2-hydroxy-2-sulfanylethyl) propanoate (CID 87972753) is (2-hydroxy-2-sulfanylethyl) propanoate.
What is the SMILES notation for (2-hydroxy-2-sulfanylethyl) propanoate?
The canonical SMILES for (2-hydroxy-2-sulfanylethyl) propanoate is CCC(=O)OCC(O)S.
What is the InChIKey of (2-hydroxy-2-sulfanylethyl) propanoate?
The InChIKey is LVIYCBOYRSIGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S/c1-2-4(6)8-3-5(7)9/h5,7,9H,2-3H2,1H3.
What are the key properties of (2-hydroxy-2-sulfanylethyl) propanoate?
(2-hydroxy-2-sulfanylethyl) propanoate has a molecular weight of 150.20 g/mol, XLogP of 0.19, 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) propanoate is sourced from PubChem (CID 87972753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).