6-[(4-fluorophenyl)methylsulfanyl]-4-methoxyhexan-2-one

C14H19FO2S — CID 20806778

IUPAC6-[(4-fluorophenyl)methylsulfanyl]-4-methoxyhexan-2-one
SMILESCOC(CCSCc1ccc(F)cc1)CC(C)=O
InChIInChI=1S/C14H19FO2S/c1-11(16)9-14(17-2)7-8-18-10-12-3-5-13(15)6-4-12/h3-6,14H,7-10H2,1-2H3
InChIKeyZVDKTJSKETZCPA-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.44
Rot. Bonds8

About 6-[(4-fluorophenyl)methylsulfanyl]-4-methoxyhexan-2-one

6-[(4-fluorophenyl)methylsulfanyl]-4-methoxyhexan-2-one (PubChem CID 20806778) has the molecular formula C14H19FO2S and a molecular weight of 270.37 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methylsulfanyl]-4-methoxyhexan-2-one.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methylsulfanyl]-4-methoxyhexan-2-one
PubChem CID20806778
Molecular FormulaC14H19FO2S
Molecular Weight270.37 g/mol
Exact Mass270.11
IUPAC Name6-[(4-fluorophenyl)methylsulfanyl]-4-methoxyhexan-2-one
SMILESCOC(CCSCc1ccc(F)cc1)CC(C)=O
InChIInChI=1S/C14H19FO2S/c1-11(16)9-14(17-2)7-8-18-10-12-3-5-13(15)6-4-12/h3-6,14H,7-10H2,1-2H3
InChIKeyZVDKTJSKETZCPA-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-[(4-fluorophenyl)methylsulfanyl]-4-methoxyhexan-2-one?
The IUPAC name of 6-[(4-fluorophenyl)methylsulfanyl]-4-methoxyhexan-2-one (CID 20806778) is 6-[(4-fluorophenyl)methylsulfanyl]-4-methoxyhexan-2-one.
What is the SMILES notation for 6-[(4-fluorophenyl)methylsulfanyl]-4-methoxyhexan-2-one?
The canonical SMILES for 6-[(4-fluorophenyl)methylsulfanyl]-4-methoxyhexan-2-one is COC(CCSCc1ccc(F)cc1)CC(C)=O.
What is the InChIKey of 6-[(4-fluorophenyl)methylsulfanyl]-4-methoxyhexan-2-one?
The InChIKey is ZVDKTJSKETZCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO2S/c1-11(16)9-14(17-2)7-8-18-10-12-3-5-13(15)6-4-12/h3-6,14H,7-10H2,1-2H3.
What are the key properties of 6-[(4-fluorophenyl)methylsulfanyl]-4-methoxyhexan-2-one?
6-[(4-fluorophenyl)methylsulfanyl]-4-methoxyhexan-2-one has a molecular weight of 270.37 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methylsulfanyl]-4-methoxyhexan-2-one is sourced from PubChem (CID 20806778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).