1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one

C17H14O3S2 — CID 11416254

IUPAC1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
SMILESCSc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H14O3S2/c1-21-15-8-6-14(7-9-15)17(18)12-5-13-3-10-16(11-4-13)22(2,19)20/h3-4,6-11H,1-2H3
InChIKeyLYLNGAGMHRAPQN-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.05
Rot. Bonds3

About 1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one

1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one (PubChem CID 11416254) has the molecular formula C17H14O3S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
PubChem CID11416254
Molecular FormulaC17H14O3S2
Molecular Weight330.43 g/mol
Exact Mass330.04
IUPAC Name1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
SMILESCSc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H14O3S2/c1-21-15-8-6-14(7-9-15)17(18)12-5-13-3-10-16(11-4-13)22(2,19)20/h3-4,6-11H,1-2H3
InChIKeyLYLNGAGMHRAPQN-UHFFFAOYSA-N
XLogP3.05
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The IUPAC name of 1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one (CID 11416254) is 1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one is CSc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
The InChIKey is LYLNGAGMHRAPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3S2/c1-21-15-8-6-14(7-9-15)17(18)12-5-13-3-10-16(11-4-13)22(2,19)20/h3-4,6-11H,1-2H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one?
1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one has a molecular weight of 330.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one is sourced from PubChem (CID 11416254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).