5-(benzenesulfinyl)-4-methoxypentan-2-one;5-(benzenesulfonyl)-4-methoxypentan-2-one;4-methoxy-5-phenylsulfanylpentan-2-one

C36H48O9S3 — CID 159001487

IUPAC5-(benzenesulfinyl)-4-methoxypentan-2-one;5-(benzenesulfonyl)-4-methoxypentan-2-one;4-methoxy-5-phenylsulfanylpentan-2-one
SMILESCOC(CC(C)=O)CS(=O)(=O)c1ccccc1.COC(CC(C)=O)CS(=O)c1ccccc1.COC(CSc1ccccc1)CC(C)=O
InChIInChI=1S/C12H16O4S.C12H16O3S.C12H16O2S/c1-10(13)8-11(16-2)9-17(14,15)12-6-4-3-5-7-12;1-10(13)8-11(15-2)9-16(14)12-6-4-3-5-7-12;1-10(13)8-11(14-2)9-15-12-6-4-3-5-7-12/h3-7,11H,8-9H2,1-2H3;3-7,11H,8-9H2,1-2H3;3-7,11H,8-9H2,1-2H3
InChIKeyJRJRZIXVMLWXGR-UHFFFAOYSA-N
MW720.97 g/mol
LogP6.02
Rot. Bonds18

About 5-(benzenesulfinyl)-4-methoxypentan-2-one;5-(benzenesulfonyl)-4-methoxypentan-2-one;4-methoxy-5-phenylsulfanylpentan-2-one

5-(benzenesulfinyl)-4-methoxypentan-2-one;5-(benzenesulfonyl)-4-methoxypentan-2-one;4-methoxy-5-phenylsulfanylpentan-2-one (PubChem CID 159001487) has the molecular formula C36H48O9S3 and a molecular weight of 720.97 g/mol. Its IUPAC name is 5-(benzenesulfinyl)-4-methoxypentan-2-one;5-(benzenesulfonyl)-4-methoxypentan-2-one;4-methoxy-5-phenylsulfanylpentan-2-one.

Molecular Properties

Compound Name5-(benzenesulfinyl)-4-methoxypentan-2-one;5-(benzenesulfonyl)-4-methoxypentan-2-one;4-methoxy-5-phenylsulfanylpentan-2-one
PubChem CID159001487
Molecular FormulaC36H48O9S3
Molecular Weight720.97 g/mol
Exact Mass720.25
IUPAC Name5-(benzenesulfinyl)-4-methoxypentan-2-one;5-(benzenesulfonyl)-4-methoxypentan-2-one;4-methoxy-5-phenylsulfanylpentan-2-one
SMILESCOC(CC(C)=O)CS(=O)(=O)c1ccccc1.COC(CC(C)=O)CS(=O)c1ccccc1.COC(CSc1ccccc1)CC(C)=O
InChIInChI=1S/C12H16O4S.C12H16O3S.C12H16O2S/c1-10(13)8-11(16-2)9-17(14,15)12-6-4-3-5-7-12;1-10(13)8-11(15-2)9-16(14)12-6-4-3-5-7-12;1-10(13)8-11(14-2)9-15-12-6-4-3-5-7-12/h3-7,11H,8-9H2,1-2H3;3-7,11H,8-9H2,1-2H3;3-7,11H,8-9H2,1-2H3
InChIKeyJRJRZIXVMLWXGR-UHFFFAOYSA-N
XLogP6.02
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.97
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfinyl)-4-methoxypentan-2-one;5-(benzenesulfonyl)-4-methoxypentan-2-one;4-methoxy-5-phenylsulfanylpentan-2-one?
The IUPAC name of 5-(benzenesulfinyl)-4-methoxypentan-2-one;5-(benzenesulfonyl)-4-methoxypentan-2-one;4-methoxy-5-phenylsulfanylpentan-2-one (CID 159001487) is 5-(benzenesulfinyl)-4-methoxypentan-2-one;5-(benzenesulfonyl)-4-methoxypentan-2-one;4-methoxy-5-phenylsulfanylpentan-2-one.
What is the SMILES notation for 5-(benzenesulfinyl)-4-methoxypentan-2-one;5-(benzenesulfonyl)-4-methoxypentan-2-one;4-methoxy-5-phenylsulfanylpentan-2-one?
The canonical SMILES for 5-(benzenesulfinyl)-4-methoxypentan-2-one;5-(benzenesulfonyl)-4-methoxypentan-2-one;4-methoxy-5-phenylsulfanylpentan-2-one is COC(CC(C)=O)CS(=O)(=O)c1ccccc1.COC(CC(C)=O)CS(=O)c1ccccc1.COC(CSc1ccccc1)CC(C)=O.
What is the InChIKey of 5-(benzenesulfinyl)-4-methoxypentan-2-one;5-(benzenesulfonyl)-4-methoxypentan-2-one;4-methoxy-5-phenylsulfanylpentan-2-one?
The InChIKey is JRJRZIXVMLWXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S.C12H16O3S.C12H16O2S/c1-10(13)8-11(16-2)9-17(14,15)12-6-4-3-5-7-12;1-10(13)8-11(15-2)9-16(14)12-6-4-3-5-7-12;1-10(13)8-11(14-2)9-15-12-6-4-3-5-7-12/h3-7,11H,8-9H2,1-2H3;3-7,11H,8-9H2,1-2H3;3-7,11H,8-9H2,1-2H3.
What are the key properties of 5-(benzenesulfinyl)-4-methoxypentan-2-one;5-(benzenesulfonyl)-4-methoxypentan-2-one;4-methoxy-5-phenylsulfanylpentan-2-one?
5-(benzenesulfinyl)-4-methoxypentan-2-one;5-(benzenesulfonyl)-4-methoxypentan-2-one;4-methoxy-5-phenylsulfanylpentan-2-one has a molecular weight of 720.97 g/mol, XLogP of 6.02, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfinyl)-4-methoxypentan-2-one;5-(benzenesulfonyl)-4-methoxypentan-2-one;4-methoxy-5-phenylsulfanylpentan-2-one is sourced from PubChem (CID 159001487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).