4-phenyl-4-phenylsulfanylbutan-2-one

C16H16OS — CID 12754941

IUPAC4-phenyl-4-phenylsulfanylbutan-2-one
SMILESCC(=O)CC(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C16H16OS/c1-13(17)12-16(14-8-4-2-5-9-14)18-15-10-6-3-7-11-15/h2-11,16H,12H2,1H3
InChIKeyMZXMQFZIMHARKM-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.50
Rot. Bonds5

About 4-phenyl-4-phenylsulfanylbutan-2-one

4-phenyl-4-phenylsulfanylbutan-2-one (PubChem CID 12754941) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-phenyl-4-phenylsulfanylbutan-2-one.

Molecular Properties

Compound Name4-phenyl-4-phenylsulfanylbutan-2-one
PubChem CID12754941
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC Name4-phenyl-4-phenylsulfanylbutan-2-one
SMILESCC(=O)CC(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C16H16OS/c1-13(17)12-16(14-8-4-2-5-9-14)18-15-10-6-3-7-11-15/h2-11,16H,12H2,1H3
InChIKeyMZXMQFZIMHARKM-UHFFFAOYSA-N
XLogP4.50
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 ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methanone, (4-((4-methylphenyl)thio)phenyl)phenyl-
CID 174341
1-(4-(Phenylthio)phenyl)ethan-1-one
CID 66287
4-((4-Methylphenyl)sulfonyl)-4-phenyl-2-butanone
CID 3127843
(E)-3-(4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one
CID 5377374
1-Phenyl-2-((phenylmethyl)thio)ethan-1-one
CID 75479
2-(Ethylthio)-1-phenylethan-1-one
CID 82507
1-Phenyl-3-(phenylthio)-2-propen-1-one
CID 870755
Phenacyl phenyl sulfide
CID 85338
Bis(4-acetylphenyl)sulfide
CID 520243
2,6-Diphenyltetrahydro-4H-thiopyran-4-one
CID 142121
trans-4'-Methyl-4-(methylthio)chalcone
CID 5377812
[2-(Methylsulfanyl)phenyl](phenyl)methanone
CID 14145188

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-4-phenylsulfanylbutan-2-one?
The IUPAC name of 4-phenyl-4-phenylsulfanylbutan-2-one (CID 12754941) is 4-phenyl-4-phenylsulfanylbutan-2-one.
What is the SMILES notation for 4-phenyl-4-phenylsulfanylbutan-2-one?
The canonical SMILES for 4-phenyl-4-phenylsulfanylbutan-2-one is CC(=O)CC(Sc1ccccc1)c1ccccc1.
What is the InChIKey of 4-phenyl-4-phenylsulfanylbutan-2-one?
The InChIKey is MZXMQFZIMHARKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c1-13(17)12-16(14-8-4-2-5-9-14)18-15-10-6-3-7-11-15/h2-11,16H,12H2,1H3.
What are the key properties of 4-phenyl-4-phenylsulfanylbutan-2-one?
4-phenyl-4-phenylsulfanylbutan-2-one has a molecular weight of 256.37 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-4-phenylsulfanylbutan-2-one is sourced from PubChem (CID 12754941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).