4-phenyl-1-phenylsulfanylbutan-2-one

C16H16OS — CID 10801089

IUPAC4-phenyl-1-phenylsulfanylbutan-2-one
SMILESO=C(CCc1ccccc1)CSc1ccccc1
InChIInChI=1S/C16H16OS/c17-15(12-11-14-7-3-1-4-8-14)13-18-16-9-5-2-6-10-16/h1-10H,11-13H2
InChIKeyQSRSGBHRKIDOJI-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.98
Rot. Bonds6

About 4-phenyl-1-phenylsulfanylbutan-2-one

4-phenyl-1-phenylsulfanylbutan-2-one (PubChem CID 10801089) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-phenyl-1-phenylsulfanylbutan-2-one.

Molecular Properties

Compound Name4-phenyl-1-phenylsulfanylbutan-2-one
PubChem CID10801089
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC Name4-phenyl-1-phenylsulfanylbutan-2-one
SMILESO=C(CCc1ccccc1)CSc1ccccc1
InChIInChI=1S/C16H16OS/c17-15(12-11-14-7-3-1-4-8-14)13-18-16-9-5-2-6-10-16/h1-10H,11-13H2
InChIKeyQSRSGBHRKIDOJI-UHFFFAOYSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-phenylsulfanylbutan-2-one?
The IUPAC name of 4-phenyl-1-phenylsulfanylbutan-2-one (CID 10801089) is 4-phenyl-1-phenylsulfanylbutan-2-one.
What is the SMILES notation for 4-phenyl-1-phenylsulfanylbutan-2-one?
The canonical SMILES for 4-phenyl-1-phenylsulfanylbutan-2-one is O=C(CCc1ccccc1)CSc1ccccc1.
What is the InChIKey of 4-phenyl-1-phenylsulfanylbutan-2-one?
The InChIKey is QSRSGBHRKIDOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c17-15(12-11-14-7-3-1-4-8-14)13-18-16-9-5-2-6-10-16/h1-10H,11-13H2.
What are the key properties of 4-phenyl-1-phenylsulfanylbutan-2-one?
4-phenyl-1-phenylsulfanylbutan-2-one has a molecular weight of 256.37 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-phenylsulfanylbutan-2-one is sourced from PubChem (CID 10801089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).