1-(4-methylsulfanylphenyl)-3-phenylpropan-1-one

C16H16OS — CID 11345882

IUPAC1-(4-methylsulfanylphenyl)-3-phenylpropan-1-one
SMILESCSc1ccc(C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C16H16OS/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h2-6,8-11H,7,12H2,1H3
InChIKeyAQGAYFGXRQFEGI-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.22
Rot. Bonds5

About 1-(4-methylsulfanylphenyl)-3-phenylpropan-1-one

1-(4-methylsulfanylphenyl)-3-phenylpropan-1-one (PubChem CID 11345882) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-3-phenylpropan-1-one
PubChem CID11345882
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC Name1-(4-methylsulfanylphenyl)-3-phenylpropan-1-one
SMILESCSc1ccc(C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C16H16OS/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h2-6,8-11H,7,12H2,1H3
InChIKeyAQGAYFGXRQFEGI-UHFFFAOYSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-3-phenylpropan-1-one?
The IUPAC name of 1-(4-methylsulfanylphenyl)-3-phenylpropan-1-one (CID 11345882) is 1-(4-methylsulfanylphenyl)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-3-phenylpropan-1-one?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-3-phenylpropan-1-one is CSc1ccc(C(=O)CCc2ccccc2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-3-phenylpropan-1-one?
The InChIKey is AQGAYFGXRQFEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h2-6,8-11H,7,12H2,1H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-3-phenylpropan-1-one?
1-(4-methylsulfanylphenyl)-3-phenylpropan-1-one has a molecular weight of 256.37 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-3-phenylpropan-1-one is sourced from PubChem (CID 11345882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).