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

C18H18O2S — CID 13429952

IUPAC2-(1-oxo-1-phenylpropan-2-yl)sulfanyl-1-phenylpropan-1-one
SMILESCC(SC(C)C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H18O2S/c1-13(17(19)15-9-5-3-6-10-15)21-14(2)18(20)16-11-7-4-8-12-16/h3-14H,1-2H3
InChIKeyKTYUBCXOWFQFME-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.26
Rot. Bonds6

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

2-(1-oxo-1-phenylpropan-2-yl)sulfanyl-1-phenylpropan-1-one (PubChem CID 13429952) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-(1-oxo-1-phenylpropan-2-yl)sulfanyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(1-oxo-1-phenylpropan-2-yl)sulfanyl-1-phenylpropan-1-one
PubChem CID13429952
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name2-(1-oxo-1-phenylpropan-2-yl)sulfanyl-1-phenylpropan-1-one
SMILESCC(SC(C)C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H18O2S/c1-13(17(19)15-9-5-3-6-10-15)21-14(2)18(20)16-11-7-4-8-12-16/h3-14H,1-2H3
InChIKeyKTYUBCXOWFQFME-UHFFFAOYSA-N
XLogP4.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.26
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-phenylpropan-2-yl)sulfanyl-1-phenylpropan-1-one?
The IUPAC name of 2-(1-oxo-1-phenylpropan-2-yl)sulfanyl-1-phenylpropan-1-one (CID 13429952) is 2-(1-oxo-1-phenylpropan-2-yl)sulfanyl-1-phenylpropan-1-one.
What is the SMILES notation for 2-(1-oxo-1-phenylpropan-2-yl)sulfanyl-1-phenylpropan-1-one?
The canonical SMILES for 2-(1-oxo-1-phenylpropan-2-yl)sulfanyl-1-phenylpropan-1-one is CC(SC(C)C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2-(1-oxo-1-phenylpropan-2-yl)sulfanyl-1-phenylpropan-1-one?
The InChIKey is KTYUBCXOWFQFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-13(17(19)15-9-5-3-6-10-15)21-14(2)18(20)16-11-7-4-8-12-16/h3-14H,1-2H3.
What are the key properties of 2-(1-oxo-1-phenylpropan-2-yl)sulfanyl-1-phenylpropan-1-one?
2-(1-oxo-1-phenylpropan-2-yl)sulfanyl-1-phenylpropan-1-one has a molecular weight of 298.41 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-1-phenylpropan-2-yl)sulfanyl-1-phenylpropan-1-one is sourced from PubChem (CID 13429952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).