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

C13H20O3S — CID 52949129

IUPAC2-(heptylsulfanylmethyl)-5-hydroxypyran-4-one
SMILESCCCCCCCSCc1cc(=O)c(O)co1
InChIInChI=1S/C13H20O3S/c1-2-3-4-5-6-7-17-10-11-8-12(14)13(15)9-16-11/h8-9,15H,2-7,10H2,1H3
InChIKeyZRHZWPMLQKIVHQ-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.55
Rot. Bonds8

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

2-(heptylsulfanylmethyl)-5-hydroxypyran-4-one (PubChem CID 52949129) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-(heptylsulfanylmethyl)-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-(heptylsulfanylmethyl)-5-hydroxypyran-4-one
PubChem CID52949129
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name2-(heptylsulfanylmethyl)-5-hydroxypyran-4-one
SMILESCCCCCCCSCc1cc(=O)c(O)co1
InChIInChI=1S/C13H20O3S/c1-2-3-4-5-6-7-17-10-11-8-12(14)13(15)9-16-11/h8-9,15H,2-7,10H2,1H3
InChIKeyZRHZWPMLQKIVHQ-UHFFFAOYSA-N
XLogP3.55
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.55
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 2-(heptylsulfanylmethyl)-5-hydroxypyran-4-one?
The IUPAC name of 2-(heptylsulfanylmethyl)-5-hydroxypyran-4-one (CID 52949129) is 2-(heptylsulfanylmethyl)-5-hydroxypyran-4-one.
What is the SMILES notation for 2-(heptylsulfanylmethyl)-5-hydroxypyran-4-one?
The canonical SMILES for 2-(heptylsulfanylmethyl)-5-hydroxypyran-4-one is CCCCCCCSCc1cc(=O)c(O)co1.
What is the InChIKey of 2-(heptylsulfanylmethyl)-5-hydroxypyran-4-one?
The InChIKey is ZRHZWPMLQKIVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-2-3-4-5-6-7-17-10-11-8-12(14)13(15)9-16-11/h8-9,15H,2-7,10H2,1H3.
What are the key properties of 2-(heptylsulfanylmethyl)-5-hydroxypyran-4-one?
2-(heptylsulfanylmethyl)-5-hydroxypyran-4-one has a molecular weight of 256.37 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptylsulfanylmethyl)-5-hydroxypyran-4-one is sourced from PubChem (CID 52949129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).