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

C12H18O3S — CID 50899743

IUPAC2-(hexylsulfanylmethyl)-5-hydroxypyran-4-one
SMILESCCCCCCSCc1cc(=O)c(O)co1
InChIInChI=1S/C12H18O3S/c1-2-3-4-5-6-16-9-10-7-11(13)12(14)8-15-10/h7-8,14H,2-6,9H2,1H3
InChIKeyTWEMRPGKBWBOSQ-UHFFFAOYSA-N
MW242.34 g/mol
LogP3.16
Rot. Bonds7

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

2-(hexylsulfanylmethyl)-5-hydroxypyran-4-one (PubChem CID 50899743) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-(hexylsulfanylmethyl)-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-(hexylsulfanylmethyl)-5-hydroxypyran-4-one
PubChem CID50899743
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Name2-(hexylsulfanylmethyl)-5-hydroxypyran-4-one
SMILESCCCCCCSCc1cc(=O)c(O)co1
InChIInChI=1S/C12H18O3S/c1-2-3-4-5-6-16-9-10-7-11(13)12(14)8-15-10/h7-8,14H,2-6,9H2,1H3
InChIKeyTWEMRPGKBWBOSQ-UHFFFAOYSA-N
XLogP3.16
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(cyclohexylthiomethyl)-5-hydroxy-4H-pyran-4-one
CID 23274383
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
2-(heptylthiomethyl)-5-hydroxy-4H-pyran-4-one
CID 52949129
5-hydroxy-2-(pentylsulfinylmethyl)-4H-pyran-4-one
CID 52940620
2-(cyclohexylsulfinylmethyl)-5-hydroxy-4H-pyran-4-one
CID 52940659
5-Hydroxy-2-[(octylsulfanyl)methyl]-4H-pyran-4-one
CID 52947900
2-(hexylsulfinylmethyl)-5-hydroxy-4H-pyran-4-one
CID 52947901
5-Hydroxy-2-(methylsulfanylmethyl)pyran-4-one
CID 85665542
5-Hydroxy-2-{[(propan-2-yl)sulfanyl]methyl}-4H-pyran-4-one
CID 23273747

Frequently Asked Questions

What is the IUPAC name of 2-(hexylsulfanylmethyl)-5-hydroxypyran-4-one?
The IUPAC name of 2-(hexylsulfanylmethyl)-5-hydroxypyran-4-one (CID 50899743) is 2-(hexylsulfanylmethyl)-5-hydroxypyran-4-one.
What is the SMILES notation for 2-(hexylsulfanylmethyl)-5-hydroxypyran-4-one?
The canonical SMILES for 2-(hexylsulfanylmethyl)-5-hydroxypyran-4-one is CCCCCCSCc1cc(=O)c(O)co1.
What is the InChIKey of 2-(hexylsulfanylmethyl)-5-hydroxypyran-4-one?
The InChIKey is TWEMRPGKBWBOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-2-3-4-5-6-16-9-10-7-11(13)12(14)8-15-10/h7-8,14H,2-6,9H2,1H3.
What are the key properties of 2-(hexylsulfanylmethyl)-5-hydroxypyran-4-one?
2-(hexylsulfanylmethyl)-5-hydroxypyran-4-one has a molecular weight of 242.34 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexylsulfanylmethyl)-5-hydroxypyran-4-one is sourced from PubChem (CID 50899743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).