1-[[3-(3-ethoxy-4-methylphenyl)phenyl]methylsulfinyl]propan-2-one;propan-1-ol

C22H30O4S — CID 142167131

IUPAC1-[[3-(3-ethoxy-4-methylphenyl)phenyl]methylsulfinyl]propan-2-one;propan-1-ol
SMILESCCCO.CCOc1cc(-c2cccc(CS(=O)CC(C)=O)c2)ccc1C
InChIInChI=1S/C19H22O3S.C3H8O/c1-4-22-19-11-18(9-8-14(19)2)17-7-5-6-16(10-17)13-23(21)12-15(3)20;1-2-3-4/h5-11H,4,12-13H2,1-3H3;4H,2-3H2,1H3
InChIKeyXEBZNDBOOLGCAU-UHFFFAOYSA-N
MW390.55 g/mol
LogP4.29
Rot. Bonds8

About 1-[[3-(3-ethoxy-4-methylphenyl)phenyl]methylsulfinyl]propan-2-one;propan-1-ol

1-[[3-(3-ethoxy-4-methylphenyl)phenyl]methylsulfinyl]propan-2-one;propan-1-ol (PubChem CID 142167131) has the molecular formula C22H30O4S and a molecular weight of 390.55 g/mol. Its IUPAC name is 1-[[3-(3-ethoxy-4-methylphenyl)phenyl]methylsulfinyl]propan-2-one;propan-1-ol.

Molecular Properties

Compound Name1-[[3-(3-ethoxy-4-methylphenyl)phenyl]methylsulfinyl]propan-2-one;propan-1-ol
PubChem CID142167131
Molecular FormulaC22H30O4S
Molecular Weight390.55 g/mol
Exact Mass390.19
IUPAC Name1-[[3-(3-ethoxy-4-methylphenyl)phenyl]methylsulfinyl]propan-2-one;propan-1-ol
SMILESCCCO.CCOc1cc(-c2cccc(CS(=O)CC(C)=O)c2)ccc1C
InChIInChI=1S/C19H22O3S.C3H8O/c1-4-22-19-11-18(9-8-14(19)2)17-7-5-6-16(10-17)13-23(21)12-15(3)20;1-2-3-4/h5-11H,4,12-13H2,1-3H3;4H,2-3H2,1H3
InChIKeyXEBZNDBOOLGCAU-UHFFFAOYSA-N
XLogP4.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-ethoxy-4-methylphenyl)phenyl]methylsulfinyl]propan-2-one;propan-1-ol?
The IUPAC name of 1-[[3-(3-ethoxy-4-methylphenyl)phenyl]methylsulfinyl]propan-2-one;propan-1-ol (CID 142167131) is 1-[[3-(3-ethoxy-4-methylphenyl)phenyl]methylsulfinyl]propan-2-one;propan-1-ol.
What is the SMILES notation for 1-[[3-(3-ethoxy-4-methylphenyl)phenyl]methylsulfinyl]propan-2-one;propan-1-ol?
The canonical SMILES for 1-[[3-(3-ethoxy-4-methylphenyl)phenyl]methylsulfinyl]propan-2-one;propan-1-ol is CCCO.CCOc1cc(-c2cccc(CS(=O)CC(C)=O)c2)ccc1C.
What is the InChIKey of 1-[[3-(3-ethoxy-4-methylphenyl)phenyl]methylsulfinyl]propan-2-one;propan-1-ol?
The InChIKey is XEBZNDBOOLGCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S.C3H8O/c1-4-22-19-11-18(9-8-14(19)2)17-7-5-6-16(10-17)13-23(21)12-15(3)20;1-2-3-4/h5-11H,4,12-13H2,1-3H3;4H,2-3H2,1H3.
What are the key properties of 1-[[3-(3-ethoxy-4-methylphenyl)phenyl]methylsulfinyl]propan-2-one;propan-1-ol?
1-[[3-(3-ethoxy-4-methylphenyl)phenyl]methylsulfinyl]propan-2-one;propan-1-ol has a molecular weight of 390.55 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-ethoxy-4-methylphenyl)phenyl]methylsulfinyl]propan-2-one;propan-1-ol is sourced from PubChem (CID 142167131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).