3-(6-chlorohexyl)-4-ethyl-2-phenylsulfanyl-2H-furan-5-one

C18H23ClO2S — CID 102228526

IUPAC3-(6-chlorohexyl)-4-ethyl-2-phenylsulfanyl-2H-furan-5-one
SMILESCCC1=C(CCCCCCCl)C(Sc2ccccc2)OC1=O
InChIInChI=1S/C18H23ClO2S/c1-2-15-16(12-8-3-4-9-13-19)18(21-17(15)20)22-14-10-6-5-7-11-14/h5-7,10-11,18H,2-4,8-9,12-13H2,1H3
InChIKeyXIHMWTWUBQPVAW-UHFFFAOYSA-N
MW338.90 g/mol
LogP5.56
Rot. Bonds9

About 3-(6-chlorohexyl)-4-ethyl-2-phenylsulfanyl-2H-furan-5-one

3-(6-chlorohexyl)-4-ethyl-2-phenylsulfanyl-2H-furan-5-one (PubChem CID 102228526) has the molecular formula C18H23ClO2S and a molecular weight of 338.90 g/mol. Its IUPAC name is 3-(6-chlorohexyl)-4-ethyl-2-phenylsulfanyl-2H-furan-5-one.

Molecular Properties

Compound Name3-(6-chlorohexyl)-4-ethyl-2-phenylsulfanyl-2H-furan-5-one
PubChem CID102228526
Molecular FormulaC18H23ClO2S
Molecular Weight338.90 g/mol
Exact Mass338.11
IUPAC Name3-(6-chlorohexyl)-4-ethyl-2-phenylsulfanyl-2H-furan-5-one
SMILESCCC1=C(CCCCCCCl)C(Sc2ccccc2)OC1=O
InChIInChI=1S/C18H23ClO2S/c1-2-15-16(12-8-3-4-9-13-19)18(21-17(15)20)22-14-10-6-5-7-11-14/h5-7,10-11,18H,2-4,8-9,12-13H2,1H3
InChIKeyXIHMWTWUBQPVAW-UHFFFAOYSA-N
XLogP5.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.90
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chlorohexyl)-4-ethyl-2-phenylsulfanyl-2H-furan-5-one?
The IUPAC name of 3-(6-chlorohexyl)-4-ethyl-2-phenylsulfanyl-2H-furan-5-one (CID 102228526) is 3-(6-chlorohexyl)-4-ethyl-2-phenylsulfanyl-2H-furan-5-one.
What is the SMILES notation for 3-(6-chlorohexyl)-4-ethyl-2-phenylsulfanyl-2H-furan-5-one?
The canonical SMILES for 3-(6-chlorohexyl)-4-ethyl-2-phenylsulfanyl-2H-furan-5-one is CCC1=C(CCCCCCCl)C(Sc2ccccc2)OC1=O.
What is the InChIKey of 3-(6-chlorohexyl)-4-ethyl-2-phenylsulfanyl-2H-furan-5-one?
The InChIKey is XIHMWTWUBQPVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClO2S/c1-2-15-16(12-8-3-4-9-13-19)18(21-17(15)20)22-14-10-6-5-7-11-14/h5-7,10-11,18H,2-4,8-9,12-13H2,1H3.
What are the key properties of 3-(6-chlorohexyl)-4-ethyl-2-phenylsulfanyl-2H-furan-5-one?
3-(6-chlorohexyl)-4-ethyl-2-phenylsulfanyl-2H-furan-5-one has a molecular weight of 338.90 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chlorohexyl)-4-ethyl-2-phenylsulfanyl-2H-furan-5-one is sourced from PubChem (CID 102228526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).