5-hydroxy-2-(propylsulfanylmethyl)pyran-4-one

C9H12O3S — CID 23273746

IUPAC5-hydroxy-2-(propylsulfanylmethyl)pyran-4-one
SMILESCCCSCc1cc(=O)c(O)co1
InChIInChI=1S/C9H12O3S/c1-2-3-13-6-7-4-8(10)9(11)5-12-7/h4-5,11H,2-3,6H2,1H3
InChIKeyDKYLUTJQQPXXLM-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.99
Rot. Bonds4

About 5-hydroxy-2-(propylsulfanylmethyl)pyran-4-one

5-hydroxy-2-(propylsulfanylmethyl)pyran-4-one (PubChem CID 23273746) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 5-hydroxy-2-(propylsulfanylmethyl)pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-(propylsulfanylmethyl)pyran-4-one
PubChem CID23273746
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name5-hydroxy-2-(propylsulfanylmethyl)pyran-4-one
SMILESCCCSCc1cc(=O)c(O)co1
InChIInChI=1S/C9H12O3S/c1-2-3-13-6-7-4-8(10)9(11)5-12-7/h4-5,11H,2-3,6H2,1H3
InChIKeyDKYLUTJQQPXXLM-UHFFFAOYSA-N
XLogP1.99
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.99
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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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(propylsulfanylmethyl)pyran-4-one?
The IUPAC name of 5-hydroxy-2-(propylsulfanylmethyl)pyran-4-one (CID 23273746) is 5-hydroxy-2-(propylsulfanylmethyl)pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-(propylsulfanylmethyl)pyran-4-one?
The canonical SMILES for 5-hydroxy-2-(propylsulfanylmethyl)pyran-4-one is CCCSCc1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-(propylsulfanylmethyl)pyran-4-one?
The InChIKey is DKYLUTJQQPXXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-2-3-13-6-7-4-8(10)9(11)5-12-7/h4-5,11H,2-3,6H2,1H3.
What are the key properties of 5-hydroxy-2-(propylsulfanylmethyl)pyran-4-one?
5-hydroxy-2-(propylsulfanylmethyl)pyran-4-one has a molecular weight of 200.26 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(propylsulfanylmethyl)pyran-4-one is sourced from PubChem (CID 23273746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).