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

C12H16O3S — CID 23274383

IUPAC2-(cyclohexylsulfanylmethyl)-5-hydroxypyran-4-one
SMILESO=c1cc(CSC2CCCCC2)occ1O
InChIInChI=1S/C12H16O3S/c13-11-6-9(15-7-12(11)14)8-16-10-4-2-1-3-5-10/h6-7,10,14H,1-5,8H2
InChIKeyQOQLSVLZCVJKQA-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.91
Rot. Bonds3

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

2-(cyclohexylsulfanylmethyl)-5-hydroxypyran-4-one (PubChem CID 23274383) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-(cyclohexylsulfanylmethyl)-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-(cyclohexylsulfanylmethyl)-5-hydroxypyran-4-one
PubChem CID23274383
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-(cyclohexylsulfanylmethyl)-5-hydroxypyran-4-one
SMILESO=c1cc(CSC2CCCCC2)occ1O
InChIInChI=1S/C12H16O3S/c13-11-6-9(15-7-12(11)14)8-16-10-4-2-1-3-5-10/h6-7,10,14H,1-5,8H2
InChIKeyQOQLSVLZCVJKQA-UHFFFAOYSA-N
XLogP2.91
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylsulfanylmethyl)-5-hydroxypyran-4-one?
The IUPAC name of 2-(cyclohexylsulfanylmethyl)-5-hydroxypyran-4-one (CID 23274383) is 2-(cyclohexylsulfanylmethyl)-5-hydroxypyran-4-one.
What is the SMILES notation for 2-(cyclohexylsulfanylmethyl)-5-hydroxypyran-4-one?
The canonical SMILES for 2-(cyclohexylsulfanylmethyl)-5-hydroxypyran-4-one is O=c1cc(CSC2CCCCC2)occ1O.
What is the InChIKey of 2-(cyclohexylsulfanylmethyl)-5-hydroxypyran-4-one?
The InChIKey is QOQLSVLZCVJKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c13-11-6-9(15-7-12(11)14)8-16-10-4-2-1-3-5-10/h6-7,10,14H,1-5,8H2.
What are the key properties of 2-(cyclohexylsulfanylmethyl)-5-hydroxypyran-4-one?
2-(cyclohexylsulfanylmethyl)-5-hydroxypyran-4-one has a molecular weight of 240.32 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylsulfanylmethyl)-5-hydroxypyran-4-one is sourced from PubChem (CID 23274383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).