2-(2,3-dihydroxypropylsulfanylmethyl)-5-hydroxypyran-4-one

C9H12O5S — CID 79682119

IUPAC2-(2,3-dihydroxypropylsulfanylmethyl)-5-hydroxypyran-4-one
SMILESO=c1cc(CSCC(O)CO)occ1O
InChIInChI=1S/C9H12O5S/c10-2-6(11)4-15-5-7-1-8(12)9(13)3-14-7/h1,3,6,10-11,13H,2,4-5H2
InChIKeyHWXGLEOVVCGPGE-UHFFFAOYSA-N
MW232.26 g/mol
LogP-0.07
Rot. Bonds5

About 2-(2,3-dihydroxypropylsulfanylmethyl)-5-hydroxypyran-4-one

2-(2,3-dihydroxypropylsulfanylmethyl)-5-hydroxypyran-4-one (PubChem CID 79682119) has the molecular formula C9H12O5S and a molecular weight of 232.26 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylsulfanylmethyl)-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylsulfanylmethyl)-5-hydroxypyran-4-one
PubChem CID79682119
Molecular FormulaC9H12O5S
Molecular Weight232.26 g/mol
Exact Mass232.04
IUPAC Name2-(2,3-dihydroxypropylsulfanylmethyl)-5-hydroxypyran-4-one
SMILESO=c1cc(CSCC(O)CO)occ1O
InChIInChI=1S/C9H12O5S/c10-2-6(11)4-15-5-7-1-8(12)9(13)3-14-7/h1,3,6,10-11,13H,2,4-5H2
InChIKeyHWXGLEOVVCGPGE-UHFFFAOYSA-N
XLogP-0.07
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(2,3-dihydroxypropylsulfanylmethyl)-5-hydroxypyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(hexylthiomethyl)-5-hydroxy-4H-pyran-4-one
CID 50899743
5-hydroxy-2-(pentylthiomethyl)-4H-pyran-4-one
CID 52945274
5-hydroxy-2-(propylthiomethyl)-4H-pyran-4-one
CID 23273746
2-(butylthiomethyl)-5-hydroxy-4H-pyran-4-one
CID 52943048
2-(ethylthiomethyl)-5-hydroxy-4H-pyran-4-one
CID 52944229
(3S)-3-hydroxy-7-methoxy-3,4-dihydro-2H-1,5-benzodithiepine-6,9-dione
CID 91990002
5-Hydroxy-2-{[(propan-2-yl)sulfanyl]methyl}-4H-pyran-4-one
CID 23273747
5-Hydroxy-2-[4-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]butylsulfanylmethyl]pyran-4-one
CID 177372144
2-(2,3-Dihydroxypropylsulfanyl)cyclohexa-2,5-diene-1,4-dione
CID 276222
5-Hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]ethylsulfanylmethyl]pyran-4-one
CID 53356914
5-Hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]propylsulfanylmethyl]pyran-4-one
CID 142707756
2-(Ethylsulfinylmethyl)-5-hydroxypyran-4-one
CID 142711713

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylsulfanylmethyl)-5-hydroxypyran-4-one?
The IUPAC name of 2-(2,3-dihydroxypropylsulfanylmethyl)-5-hydroxypyran-4-one (CID 79682119) is 2-(2,3-dihydroxypropylsulfanylmethyl)-5-hydroxypyran-4-one.
What is the SMILES notation for 2-(2,3-dihydroxypropylsulfanylmethyl)-5-hydroxypyran-4-one?
The canonical SMILES for 2-(2,3-dihydroxypropylsulfanylmethyl)-5-hydroxypyran-4-one is O=c1cc(CSCC(O)CO)occ1O.
What is the InChIKey of 2-(2,3-dihydroxypropylsulfanylmethyl)-5-hydroxypyran-4-one?
The InChIKey is HWXGLEOVVCGPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5S/c10-2-6(11)4-15-5-7-1-8(12)9(13)3-14-7/h1,3,6,10-11,13H,2,4-5H2.
What are the key properties of 2-(2,3-dihydroxypropylsulfanylmethyl)-5-hydroxypyran-4-one?
2-(2,3-dihydroxypropylsulfanylmethyl)-5-hydroxypyran-4-one has a molecular weight of 232.26 g/mol, XLogP of -0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylsulfanylmethyl)-5-hydroxypyran-4-one is sourced from PubChem (CID 79682119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).