2-(ethylsulfanylmethyl)-5-hydroxypyran-4-one

C8H10O3S — CID 52944229

IUPAC2-(ethylsulfanylmethyl)-5-hydroxypyran-4-one
SMILESCCSCc1cc(=O)c(O)co1
InChIInChI=1S/C8H10O3S/c1-2-12-5-6-3-7(9)8(10)4-11-6/h3-4,10H,2,5H2,1H3
InChIKeyBOZGBIVLELURMD-UHFFFAOYSA-N
MW186.23 g/mol
LogP1.60
Rot. Bonds3

About 2-(ethylsulfanylmethyl)-5-hydroxypyran-4-one

2-(ethylsulfanylmethyl)-5-hydroxypyran-4-one (PubChem CID 52944229) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)-5-hydroxypyran-4-one
PubChem CID52944229
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Name2-(ethylsulfanylmethyl)-5-hydroxypyran-4-one
SMILESCCSCc1cc(=O)c(O)co1
InChIInChI=1S/C8H10O3S/c1-2-12-5-6-3-7(9)8(10)4-11-6/h3-4,10H,2,5H2,1H3
InChIKeyBOZGBIVLELURMD-UHFFFAOYSA-N
XLogP1.60
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethyl)-5-hydroxypyran-4-one?
The IUPAC name of 2-(ethylsulfanylmethyl)-5-hydroxypyran-4-one (CID 52944229) is 2-(ethylsulfanylmethyl)-5-hydroxypyran-4-one.
What is the SMILES notation for 2-(ethylsulfanylmethyl)-5-hydroxypyran-4-one?
The canonical SMILES for 2-(ethylsulfanylmethyl)-5-hydroxypyran-4-one is CCSCc1cc(=O)c(O)co1.
What is the InChIKey of 2-(ethylsulfanylmethyl)-5-hydroxypyran-4-one?
The InChIKey is BOZGBIVLELURMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S/c1-2-12-5-6-3-7(9)8(10)4-11-6/h3-4,10H,2,5H2,1H3.
What are the key properties of 2-(ethylsulfanylmethyl)-5-hydroxypyran-4-one?
2-(ethylsulfanylmethyl)-5-hydroxypyran-4-one has a molecular weight of 186.23 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)-5-hydroxypyran-4-one is sourced from PubChem (CID 52944229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).