4-(4-methylsulfinylphenyl)but-3-en-2-one

C11H12O2S — CID 71324166

IUPAC4-(4-methylsulfinylphenyl)but-3-en-2-one
SMILESCC(=O)C=Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C11H12O2S/c1-9(12)3-4-10-5-7-11(8-6-10)14(2)13/h3-8H,1-2H3
InChIKeyDZGVYRPHXCPQID-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.03
Rot. Bonds3

About 4-(4-methylsulfinylphenyl)but-3-en-2-one

4-(4-methylsulfinylphenyl)but-3-en-2-one (PubChem CID 71324166) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 4-(4-methylsulfinylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name4-(4-methylsulfinylphenyl)but-3-en-2-one
PubChem CID71324166
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name4-(4-methylsulfinylphenyl)but-3-en-2-one
SMILESCC(=O)C=Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C11H12O2S/c1-9(12)3-4-10-5-7-11(8-6-10)14(2)13/h3-8H,1-2H3
InChIKeyDZGVYRPHXCPQID-UHFFFAOYSA-N
XLogP2.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417
2-methyl-3-(4-methylsulfinylphenyl)prop-2-enoic acid
CID 70464534
4-(4-methylsulfanylphenyl)but-3-en-2-one
CID 54442603
4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721
(E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one
CID 130348603
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
3-(4-methylsulfinylphenyl)-1-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-en-1-one
CID 67935190
1-(2-cyclopentylethenyl)-4-methylsulfinylbenzene
CID 141298001
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
(E)-4-(4-cyclohexylphenyl)but-3-en-2-one
CID 124662300
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146
(E)-4-(4-amino-3-methylphenyl)but-3-en-2-one
CID 155030375

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfinylphenyl)but-3-en-2-one?
The IUPAC name of 4-(4-methylsulfinylphenyl)but-3-en-2-one (CID 71324166) is 4-(4-methylsulfinylphenyl)but-3-en-2-one.
What is the SMILES notation for 4-(4-methylsulfinylphenyl)but-3-en-2-one?
The canonical SMILES for 4-(4-methylsulfinylphenyl)but-3-en-2-one is CC(=O)C=Cc1ccc(S(C)=O)cc1.
What is the InChIKey of 4-(4-methylsulfinylphenyl)but-3-en-2-one?
The InChIKey is DZGVYRPHXCPQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-9(12)3-4-10-5-7-11(8-6-10)14(2)13/h3-8H,1-2H3.
What are the key properties of 4-(4-methylsulfinylphenyl)but-3-en-2-one?
4-(4-methylsulfinylphenyl)but-3-en-2-one has a molecular weight of 208.28 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfinylphenyl)but-3-en-2-one is sourced from PubChem (CID 71324166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).