5-methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one

C20H24O2S — CID 14227221

IUPAC5-methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one
SMILESCCC(=O)C(C)C(OC)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C20H24O2S/c1-4-18(21)15(2)19(22-3)20(16-11-7-5-8-12-16)23-17-13-9-6-10-14-17/h5-15,19-20H,4H2,1-3H3
InChIKeyXWVBXNMJCHIBCZ-UHFFFAOYSA-N
MW328.48 g/mol
LogP5.15
Rot. Bonds8

About 5-methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one

5-methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one (PubChem CID 14227221) has the molecular formula C20H24O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is 5-methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one.

Molecular Properties

Compound Name5-methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one
PubChem CID14227221
Molecular FormulaC20H24O2S
Molecular Weight328.48 g/mol
Exact Mass328.15
IUPAC Name5-methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one
SMILESCCC(=O)C(C)C(OC)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C20H24O2S/c1-4-18(21)15(2)19(22-3)20(16-11-7-5-8-12-16)23-17-13-9-6-10-14-17/h5-15,19-20H,4H2,1-3H3
InChIKeyXWVBXNMJCHIBCZ-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 55.15
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
(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
6-(Ethoxymethyl)-4-isopropyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008289

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one?
The IUPAC name of 5-methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one (CID 14227221) is 5-methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one.
What is the SMILES notation for 5-methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one?
The canonical SMILES for 5-methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one is CCC(=O)C(C)C(OC)C(Sc1ccccc1)c1ccccc1.
What is the InChIKey of 5-methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one?
The InChIKey is XWVBXNMJCHIBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2S/c1-4-18(21)15(2)19(22-3)20(16-11-7-5-8-12-16)23-17-13-9-6-10-14-17/h5-15,19-20H,4H2,1-3H3.
What are the key properties of 5-methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one?
5-methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one has a molecular weight of 328.48 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one is sourced from PubChem (CID 14227221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).