1-[2-(1-phenylethylsulfanyl)phenyl]ethanone

C16H16OS — CID 177481013

IUPAC1-[2-(1-phenylethylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccccc1SC(C)c1ccccc1
InChIInChI=1S/C16H16OS/c1-12(17)15-10-6-7-11-16(15)18-13(2)14-8-4-3-5-9-14/h3-11,13H,1-2H3
InChIKeyKMVWVKPDIHOKED-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.74
Rot. Bonds4

About 1-[2-(1-phenylethylsulfanyl)phenyl]ethanone

1-[2-(1-phenylethylsulfanyl)phenyl]ethanone (PubChem CID 177481013) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-[2-(1-phenylethylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(1-phenylethylsulfanyl)phenyl]ethanone
PubChem CID177481013
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC Name1-[2-(1-phenylethylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccccc1SC(C)c1ccccc1
InChIInChI=1S/C16H16OS/c1-12(17)15-10-6-7-11-16(15)18-13(2)14-8-4-3-5-9-14/h3-11,13H,1-2H3
InChIKeyKMVWVKPDIHOKED-UHFFFAOYSA-N
XLogP4.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-phenylethylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[2-(1-phenylethylsulfanyl)phenyl]ethanone (CID 177481013) is 1-[2-(1-phenylethylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-(1-phenylethylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[2-(1-phenylethylsulfanyl)phenyl]ethanone is CC(=O)c1ccccc1SC(C)c1ccccc1.
What is the InChIKey of 1-[2-(1-phenylethylsulfanyl)phenyl]ethanone?
The InChIKey is KMVWVKPDIHOKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c1-12(17)15-10-6-7-11-16(15)18-13(2)14-8-4-3-5-9-14/h3-11,13H,1-2H3.
What are the key properties of 1-[2-(1-phenylethylsulfanyl)phenyl]ethanone?
1-[2-(1-phenylethylsulfanyl)phenyl]ethanone has a molecular weight of 256.37 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-phenylethylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 177481013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).