5-hydroxy-2-[[(2S)-3-methylbutan-2-yl]sulfanylmethyl]pyran-4-one

C11H16O3S — CID 97226107

IUPAC5-hydroxy-2-[[(2S)-3-methylbutan-2-yl]sulfanylmethyl]pyran-4-one
SMILESCC(C)[C@H](C)SCc1cc(=O)c(O)co1
InChIInChI=1S/C11H16O3S/c1-7(2)8(3)15-6-9-4-10(12)11(13)5-14-9/h4-5,7-8,13H,6H2,1-3H3/t8-/m0/s1
InChIKeyODJJMJYDMJBXPS-QMMMGPOBSA-N
MW228.31 g/mol
LogP2.62
Rot. Bonds4

About 5-hydroxy-2-[[(2S)-3-methylbutan-2-yl]sulfanylmethyl]pyran-4-one

5-hydroxy-2-[[(2S)-3-methylbutan-2-yl]sulfanylmethyl]pyran-4-one (PubChem CID 97226107) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 5-hydroxy-2-[[(2S)-3-methylbutan-2-yl]sulfanylmethyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[[(2S)-3-methylbutan-2-yl]sulfanylmethyl]pyran-4-one
PubChem CID97226107
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name5-hydroxy-2-[[(2S)-3-methylbutan-2-yl]sulfanylmethyl]pyran-4-one
SMILESCC(C)[C@H](C)SCc1cc(=O)c(O)co1
InChIInChI=1S/C11H16O3S/c1-7(2)8(3)15-6-9-4-10(12)11(13)5-14-9/h4-5,7-8,13H,6H2,1-3H3/t8-/m0/s1
InChIKeyODJJMJYDMJBXPS-QMMMGPOBSA-N
XLogP2.62
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[(2S)-3-methylbutan-2-yl]sulfanylmethyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[[(2S)-3-methylbutan-2-yl]sulfanylmethyl]pyran-4-one (CID 97226107) is 5-hydroxy-2-[[(2S)-3-methylbutan-2-yl]sulfanylmethyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[[(2S)-3-methylbutan-2-yl]sulfanylmethyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[[(2S)-3-methylbutan-2-yl]sulfanylmethyl]pyran-4-one is CC(C)[C@H](C)SCc1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-[[(2S)-3-methylbutan-2-yl]sulfanylmethyl]pyran-4-one?
The InChIKey is ODJJMJYDMJBXPS-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16O3S/c1-7(2)8(3)15-6-9-4-10(12)11(13)5-14-9/h4-5,7-8,13H,6H2,1-3H3/t8-/m0/s1.
What are the key properties of 5-hydroxy-2-[[(2S)-3-methylbutan-2-yl]sulfanylmethyl]pyran-4-one?
5-hydroxy-2-[[(2S)-3-methylbutan-2-yl]sulfanylmethyl]pyran-4-one has a molecular weight of 228.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[(2S)-3-methylbutan-2-yl]sulfanylmethyl]pyran-4-one is sourced from PubChem (CID 97226107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).