2,3-dihydroxypropyl 2-hydroxy-4-methylsulfanylbutanoate

C8H16O5S — CID 25065756

IUPAC2,3-dihydroxypropyl 2-hydroxy-4-methylsulfanylbutanoate
SMILESCSCCC(O)C(=O)OCC(O)CO
InChIInChI=1S/C8H16O5S/c1-14-3-2-7(11)8(12)13-5-6(10)4-9/h6-7,9-11H,2-5H2,1H3
InChIKeySPNUBFOOYXSGOF-UHFFFAOYSA-N
MW224.28 g/mol
LogP-1.00
Rot. Bonds7

About 2,3-dihydroxypropyl 2-hydroxy-4-methylsulfanylbutanoate

2,3-dihydroxypropyl 2-hydroxy-4-methylsulfanylbutanoate (PubChem CID 25065756) has the molecular formula C8H16O5S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-hydroxy-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-hydroxy-4-methylsulfanylbutanoate
PubChem CID25065756
Molecular FormulaC8H16O5S
Molecular Weight224.28 g/mol
Exact Mass224.07
IUPAC Name2,3-dihydroxypropyl 2-hydroxy-4-methylsulfanylbutanoate
SMILESCSCCC(O)C(=O)OCC(O)CO
InChIInChI=1S/C8H16O5S/c1-14-3-2-7(11)8(12)13-5-6(10)4-9/h6-7,9-11H,2-5H2,1H3
InChIKeySPNUBFOOYXSGOF-UHFFFAOYSA-N
XLogP-1.00
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-hydroxy-4-methylsulfanylbutanoate?
The IUPAC name of 2,3-dihydroxypropyl 2-hydroxy-4-methylsulfanylbutanoate (CID 25065756) is 2,3-dihydroxypropyl 2-hydroxy-4-methylsulfanylbutanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-hydroxy-4-methylsulfanylbutanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2-hydroxy-4-methylsulfanylbutanoate is CSCCC(O)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2-hydroxy-4-methylsulfanylbutanoate?
The InChIKey is SPNUBFOOYXSGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5S/c1-14-3-2-7(11)8(12)13-5-6(10)4-9/h6-7,9-11H,2-5H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 2-hydroxy-4-methylsulfanylbutanoate?
2,3-dihydroxypropyl 2-hydroxy-4-methylsulfanylbutanoate has a molecular weight of 224.28 g/mol, XLogP of -1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-hydroxy-4-methylsulfanylbutanoate is sourced from PubChem (CID 25065756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).