5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one;methane;4-methoxydec-6-en-2-one;4-methoxyoctan-2-one;4-methoxypentan-2-one

C48H103FO8S — CID 161381514

IUPAC5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one;methane;4-methoxydec-6-en-2-one;4-methoxyoctan-2-one;4-methoxypentan-2-one
SMILESC.C.C.C.C.C.C.C.C.CCCC=CCC(CC(C)=O)OC.CCCCC(CC(C)=O)OC.COC(C)CC(C)=O.COC(CSCc1ccc(F)cc1)CC(C)=O
InChIInChI=1S/C13H17FO2S.C11H20O2.C9H18O2.C6H12O2.9CH4/c1-10(15)7-13(16-2)9-17-8-11-3-5-12(14)6-4-11;1-4-5-6-7-8-11(13-3)9-10(2)12;1-4-5-6-9(11-3)7-8(2)10;1-5(7)4-6(2)8-3;;;;;;;;;/h3-6,13H,7-9H2,1-2H3;6-7,11H,4-5,8-9H2,1-3H3;9H,4-7H2,1-3H3;6H,4H2,1-3H3;9*1H4
InChIKeyVRUAHKOTKFJQAV-UHFFFAOYSA-N
MW859.41 g/mol
LogP14.68
Rot. Bonds23

About 5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one;methane;4-methoxydec-6-en-2-one;4-methoxyoctan-2-one;4-methoxypentan-2-one

5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one;methane;4-methoxydec-6-en-2-one;4-methoxyoctan-2-one;4-methoxypentan-2-one (PubChem CID 161381514) has the molecular formula C48H103FO8S and a molecular weight of 859.41 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one;methane;4-methoxydec-6-en-2-one;4-methoxyoctan-2-one;4-methoxypentan-2-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one;methane;4-methoxydec-6-en-2-one;4-methoxyoctan-2-one;4-methoxypentan-2-one
PubChem CID161381514
Molecular FormulaC48H103FO8S
Molecular Weight859.41 g/mol
Exact Mass858.74
IUPAC Name5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one;methane;4-methoxydec-6-en-2-one;4-methoxyoctan-2-one;4-methoxypentan-2-one
SMILESC.C.C.C.C.C.C.C.C.CCCC=CCC(CC(C)=O)OC.CCCCC(CC(C)=O)OC.COC(C)CC(C)=O.COC(CSCc1ccc(F)cc1)CC(C)=O
InChIInChI=1S/C13H17FO2S.C11H20O2.C9H18O2.C6H12O2.9CH4/c1-10(15)7-13(16-2)9-17-8-11-3-5-12(14)6-4-11;1-4-5-6-7-8-11(13-3)9-10(2)12;1-4-5-6-9(11-3)7-8(2)10;1-5(7)4-6(2)8-3;;;;;;;;;/h3-6,13H,7-9H2,1-2H3;6-7,11H,4-5,8-9H2,1-3H3;9H,4-7H2,1-3H3;6H,4H2,1-3H3;9*1H4
InChIKeyVRUAHKOTKFJQAV-UHFFFAOYSA-N
XLogP14.68
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.41
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one;methane;4-methoxydec-6-en-2-one;4-methoxyoctan-2-one;4-methoxypentan-2-one?
The IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one;methane;4-methoxydec-6-en-2-one;4-methoxyoctan-2-one;4-methoxypentan-2-one (CID 161381514) is 5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one;methane;4-methoxydec-6-en-2-one;4-methoxyoctan-2-one;4-methoxypentan-2-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one;methane;4-methoxydec-6-en-2-one;4-methoxyoctan-2-one;4-methoxypentan-2-one?
The canonical SMILES for 5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one;methane;4-methoxydec-6-en-2-one;4-methoxyoctan-2-one;4-methoxypentan-2-one is C.C.C.C.C.C.C.C.C.CCCC=CCC(CC(C)=O)OC.CCCCC(CC(C)=O)OC.COC(C)CC(C)=O.COC(CSCc1ccc(F)cc1)CC(C)=O.
What is the InChIKey of 5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one;methane;4-methoxydec-6-en-2-one;4-methoxyoctan-2-one;4-methoxypentan-2-one?
The InChIKey is VRUAHKOTKFJQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S.C11H20O2.C9H18O2.C6H12O2.9CH4/c1-10(15)7-13(16-2)9-17-8-11-3-5-12(14)6-4-11;1-4-5-6-7-8-11(13-3)9-10(2)12;1-4-5-6-9(11-3)7-8(2)10;1-5(7)4-6(2)8-3;;;;;;;;;/h3-6,13H,7-9H2,1-2H3;6-7,11H,4-5,8-9H2,1-3H3;9H,4-7H2,1-3H3;6H,4H2,1-3H3;9*1H4.
What are the key properties of 5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one;methane;4-methoxydec-6-en-2-one;4-methoxyoctan-2-one;4-methoxypentan-2-one?
5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one;methane;4-methoxydec-6-en-2-one;4-methoxyoctan-2-one;4-methoxypentan-2-one has a molecular weight of 859.41 g/mol, XLogP of 14.68, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one;methane;4-methoxydec-6-en-2-one;4-methoxyoctan-2-one;4-methoxypentan-2-one is sourced from PubChem (CID 161381514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).