4-methoxy-5-phenyl-5-phenylsulfanylpentan-2-one

C18H20O2S — CID 134874919

IUPAC4-methoxy-5-phenyl-5-phenylsulfanylpentan-2-one
SMILESCOC(CC(C)=O)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C18H20O2S/c1-14(19)13-17(20-2)18(15-9-5-3-6-10-15)21-16-11-7-4-8-12-16/h3-12,17-18H,13H2,1-2H3
InChIKeyWLTCEKHMJNVICV-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.51
Rot. Bonds7

About 4-methoxy-5-phenyl-5-phenylsulfanylpentan-2-one

4-methoxy-5-phenyl-5-phenylsulfanylpentan-2-one (PubChem CID 134874919) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 4-methoxy-5-phenyl-5-phenylsulfanylpentan-2-one.

Molecular Properties

Compound Name4-methoxy-5-phenyl-5-phenylsulfanylpentan-2-one
PubChem CID134874919
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name4-methoxy-5-phenyl-5-phenylsulfanylpentan-2-one
SMILESCOC(CC(C)=O)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C18H20O2S/c1-14(19)13-17(20-2)18(15-9-5-3-6-10-15)21-16-11-7-4-8-12-16/h3-12,17-18H,13H2,1-2H3
InChIKeyWLTCEKHMJNVICV-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Oxo-3-phenyl-2-phenylsulfanyl-propionic acid ethyl ester
CID 14728536
2-Methoxy-1,7-diphenylheptan-4-one
CID 24881476
5-Methoxy-1,6-diphenylhexan-3-one
CID 24881815
Tetramic acid, 76
CID 91899484
4-Methoxy-1,5-diphenylpentan-2-one
CID 15270463
(2S,3S)-S-(2-Fluorophenyl) 2-fluoro-3-hydroxy-4-phenylbutanethioate
CID 102533791
2-Ethyl-4-(phenethyloxymethyl)-3-phenylsulfanyl-5-thioxo-cyclohex-2-en-1-one
CID 3008259
4-Ethyl-6-(isopropoxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008263
6-(Cyclohexoxymethyl)-4-ethyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008264
6-(Cyclohexylmethoxymethyl)-4-ethyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008265
4-Ethyl-6-(phenethyloxymethyl)-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008266
6-(Ethoxymethyl)-4-ethyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008286

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-phenyl-5-phenylsulfanylpentan-2-one?
The IUPAC name of 4-methoxy-5-phenyl-5-phenylsulfanylpentan-2-one (CID 134874919) is 4-methoxy-5-phenyl-5-phenylsulfanylpentan-2-one.
What is the SMILES notation for 4-methoxy-5-phenyl-5-phenylsulfanylpentan-2-one?
The canonical SMILES for 4-methoxy-5-phenyl-5-phenylsulfanylpentan-2-one is COC(CC(C)=O)C(Sc1ccccc1)c1ccccc1.
What is the InChIKey of 4-methoxy-5-phenyl-5-phenylsulfanylpentan-2-one?
The InChIKey is WLTCEKHMJNVICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c1-14(19)13-17(20-2)18(15-9-5-3-6-10-15)21-16-11-7-4-8-12-16/h3-12,17-18H,13H2,1-2H3.
What are the key properties of 4-methoxy-5-phenyl-5-phenylsulfanylpentan-2-one?
4-methoxy-5-phenyl-5-phenylsulfanylpentan-2-one has a molecular weight of 300.42 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-phenyl-5-phenylsulfanylpentan-2-one is sourced from PubChem (CID 134874919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).