2-(1-oxo-1-phenylbutan-2-yl)sulfanyl-1-phenylbutan-1-one

C20H22O2S — CID 13275531

IUPAC2-(1-oxo-1-phenylbutan-2-yl)sulfanyl-1-phenylbutan-1-one
SMILESCCC(SC(CC)C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H22O2S/c1-3-17(19(21)15-11-7-5-8-12-15)23-18(4-2)20(22)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3
InChIKeyMNCKRLFDSGQRJV-UHFFFAOYSA-N
MW326.46 g/mol
LogP5.04
Rot. Bonds8

About 2-(1-oxo-1-phenylbutan-2-yl)sulfanyl-1-phenylbutan-1-one

2-(1-oxo-1-phenylbutan-2-yl)sulfanyl-1-phenylbutan-1-one (PubChem CID 13275531) has the molecular formula C20H22O2S and a molecular weight of 326.46 g/mol. Its IUPAC name is 2-(1-oxo-1-phenylbutan-2-yl)sulfanyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name2-(1-oxo-1-phenylbutan-2-yl)sulfanyl-1-phenylbutan-1-one
PubChem CID13275531
Molecular FormulaC20H22O2S
Molecular Weight326.46 g/mol
Exact Mass326.13
IUPAC Name2-(1-oxo-1-phenylbutan-2-yl)sulfanyl-1-phenylbutan-1-one
SMILESCCC(SC(CC)C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H22O2S/c1-3-17(19(21)15-11-7-5-8-12-15)23-18(4-2)20(22)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3
InChIKeyMNCKRLFDSGQRJV-UHFFFAOYSA-N
XLogP5.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.46
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-1-phenylbutan-2-yl)sulfanyl-1-phenylbutan-1-one?
The IUPAC name of 2-(1-oxo-1-phenylbutan-2-yl)sulfanyl-1-phenylbutan-1-one (CID 13275531) is 2-(1-oxo-1-phenylbutan-2-yl)sulfanyl-1-phenylbutan-1-one.
What is the SMILES notation for 2-(1-oxo-1-phenylbutan-2-yl)sulfanyl-1-phenylbutan-1-one?
The canonical SMILES for 2-(1-oxo-1-phenylbutan-2-yl)sulfanyl-1-phenylbutan-1-one is CCC(SC(CC)C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2-(1-oxo-1-phenylbutan-2-yl)sulfanyl-1-phenylbutan-1-one?
The InChIKey is MNCKRLFDSGQRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2S/c1-3-17(19(21)15-11-7-5-8-12-15)23-18(4-2)20(22)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3.
What are the key properties of 2-(1-oxo-1-phenylbutan-2-yl)sulfanyl-1-phenylbutan-1-one?
2-(1-oxo-1-phenylbutan-2-yl)sulfanyl-1-phenylbutan-1-one has a molecular weight of 326.46 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-1-phenylbutan-2-yl)sulfanyl-1-phenylbutan-1-one is sourced from PubChem (CID 13275531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).