2-hydroxypropyl 3-sulfanylpropanoate

C6H12O3S — CID 87339203

IUPAC2-hydroxypropyl 3-sulfanylpropanoate
SMILESCC(O)COC(=O)CCS
InChIInChI=1S/C6H12O3S/c1-5(7)4-9-6(8)2-3-10/h5,7,10H,2-4H2,1H3
InChIKeyVXSIQQWSIYTTKG-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.23
Rot. Bonds4

About 2-hydroxypropyl 3-sulfanylpropanoate

2-hydroxypropyl 3-sulfanylpropanoate (PubChem CID 87339203) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 2-hydroxypropyl 3-sulfanylpropanoate.

Molecular Properties

Compound Name2-hydroxypropyl 3-sulfanylpropanoate
PubChem CID87339203
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name2-hydroxypropyl 3-sulfanylpropanoate
SMILESCC(O)COC(=O)CCS
InChIInChI=1S/C6H12O3S/c1-5(7)4-9-6(8)2-3-10/h5,7,10H,2-4H2,1H3
InChIKeyVXSIQQWSIYTTKG-UHFFFAOYSA-N
XLogP0.23
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate
CID 21118791
5-(2-hydroxypropoxy)-5-oxopentanoic acid
CID 88687077
2-hydroxypropyl 4-methylhexanoate
CID 21247511
2-hydroxypropyl tricosanoate
CID 102118698
[(2R)-2-hydroxypropyl] dodecanoate
CID 73416019
2-[2-(3-sulfanylpropanoyloxy)propoxy]propyl 3-sulfanylpropanoate
CID 87065932
ethyl 3-sulfanylpropanoate
CID 21625
propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate
CID 88805997
3-(2-hydroxypropoxy)-3-oxopropanoic acid
CID 58952816
6-(2-hydroxypropoxy)-6-oxohexanoic acid;propane-1,2-diol
CID 87972494
[5-(3-sulfanylpropanoyloxy)-3-(3-sulfanylpropanoyloxymethyl)pentyl] 3-sulfanylpropanoate
CID 14345371
[2-methyl-3-(3-sulfanylpropanoyloxy)propyl] 2,2-dimethylbutanoate
CID 88860865

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl 3-sulfanylpropanoate?
The IUPAC name of 2-hydroxypropyl 3-sulfanylpropanoate (CID 87339203) is 2-hydroxypropyl 3-sulfanylpropanoate.
What is the SMILES notation for 2-hydroxypropyl 3-sulfanylpropanoate?
The canonical SMILES for 2-hydroxypropyl 3-sulfanylpropanoate is CC(O)COC(=O)CCS.
What is the InChIKey of 2-hydroxypropyl 3-sulfanylpropanoate?
The InChIKey is VXSIQQWSIYTTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-5(7)4-9-6(8)2-3-10/h5,7,10H,2-4H2,1H3.
What are the key properties of 2-hydroxypropyl 3-sulfanylpropanoate?
2-hydroxypropyl 3-sulfanylpropanoate has a molecular weight of 164.23 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 3-sulfanylpropanoate is sourced from PubChem (CID 87339203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).