1-phenyl-3-(2,4,6-trimethylphenyl)sulfinylpropan-1-one

C18H20O2S — CID 10494469

IUPAC1-phenyl-3-(2,4,6-trimethylphenyl)sulfinylpropan-1-one
SMILESCc1cc(C)c(S(=O)CCC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C18H20O2S/c1-13-11-14(2)18(15(3)12-13)21(20)10-9-17(19)16-7-5-4-6-8-16/h4-8,11-12H,9-10H2,1-3H3
InChIKeyFSJFKISSYDPUSI-UHFFFAOYSA-N
MW300.42 g/mol
LogP3.99
Rot. Bonds5

About 1-phenyl-3-(2,4,6-trimethylphenyl)sulfinylpropan-1-one

1-phenyl-3-(2,4,6-trimethylphenyl)sulfinylpropan-1-one (PubChem CID 10494469) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 1-phenyl-3-(2,4,6-trimethylphenyl)sulfinylpropan-1-one.

Molecular Properties

Compound Name1-phenyl-3-(2,4,6-trimethylphenyl)sulfinylpropan-1-one
PubChem CID10494469
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name1-phenyl-3-(2,4,6-trimethylphenyl)sulfinylpropan-1-one
SMILESCc1cc(C)c(S(=O)CCC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C18H20O2S/c1-13-11-14(2)18(15(3)12-13)21(20)10-9-17(19)16-7-5-4-6-8-16/h4-8,11-12H,9-10H2,1-3H3
InChIKeyFSJFKISSYDPUSI-UHFFFAOYSA-N
XLogP3.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(2,4,6-trimethylphenyl)sulfinylpropan-1-one?
The IUPAC name of 1-phenyl-3-(2,4,6-trimethylphenyl)sulfinylpropan-1-one (CID 10494469) is 1-phenyl-3-(2,4,6-trimethylphenyl)sulfinylpropan-1-one.
What is the SMILES notation for 1-phenyl-3-(2,4,6-trimethylphenyl)sulfinylpropan-1-one?
The canonical SMILES for 1-phenyl-3-(2,4,6-trimethylphenyl)sulfinylpropan-1-one is Cc1cc(C)c(S(=O)CCC(=O)c2ccccc2)c(C)c1.
What is the InChIKey of 1-phenyl-3-(2,4,6-trimethylphenyl)sulfinylpropan-1-one?
The InChIKey is FSJFKISSYDPUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c1-13-11-14(2)18(15(3)12-13)21(20)10-9-17(19)16-7-5-4-6-8-16/h4-8,11-12H,9-10H2,1-3H3.
What are the key properties of 1-phenyl-3-(2,4,6-trimethylphenyl)sulfinylpropan-1-one?
1-phenyl-3-(2,4,6-trimethylphenyl)sulfinylpropan-1-one has a molecular weight of 300.42 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(2,4,6-trimethylphenyl)sulfinylpropan-1-one is sourced from PubChem (CID 10494469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).