(E)-4-(2,3-dichloro-4-methylsulfanylphenyl)but-3-en-2-one

C11H10Cl2OS — CID 20765629

IUPAC(E)-4-(2,3-dichloro-4-methylsulfanylphenyl)but-3-en-2-one
SMILESCSc1ccc(/C=C/C(C)=O)c(Cl)c1Cl
InChIInChI=1S/C11H10Cl2OS/c1-7(14)3-4-8-5-6-9(15-2)11(13)10(8)12/h3-6H,1-2H3/b4-3+
InChIKeyZCQYBAUSROSIDH-ONEGZZNKSA-N
MW261.17 g/mol
LogP4.32
Rot. Bonds3

About (E)-4-(2,3-dichloro-4-methylsulfanylphenyl)but-3-en-2-one

(E)-4-(2,3-dichloro-4-methylsulfanylphenyl)but-3-en-2-one (PubChem CID 20765629) has the molecular formula C11H10Cl2OS and a molecular weight of 261.17 g/mol. Its IUPAC name is (E)-4-(2,3-dichloro-4-methylsulfanylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2,3-dichloro-4-methylsulfanylphenyl)but-3-en-2-one
PubChem CID20765629
Molecular FormulaC11H10Cl2OS
Molecular Weight261.17 g/mol
Exact Mass259.98
IUPAC Name(E)-4-(2,3-dichloro-4-methylsulfanylphenyl)but-3-en-2-one
SMILESCSc1ccc(/C=C/C(C)=O)c(Cl)c1Cl
InChIInChI=1S/C11H10Cl2OS/c1-7(14)3-4-8-5-6-9(15-2)11(13)10(8)12/h3-6H,1-2H3/b4-3+
InChIKeyZCQYBAUSROSIDH-ONEGZZNKSA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.17
LogP ≤ 54.32
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,3-dichloro-4-methylsulfanylphenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(2,3-dichloro-4-methylsulfanylphenyl)but-3-en-2-one (CID 20765629) is (E)-4-(2,3-dichloro-4-methylsulfanylphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(2,3-dichloro-4-methylsulfanylphenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(2,3-dichloro-4-methylsulfanylphenyl)but-3-en-2-one is CSc1ccc(/C=C/C(C)=O)c(Cl)c1Cl.
What is the InChIKey of (E)-4-(2,3-dichloro-4-methylsulfanylphenyl)but-3-en-2-one?
The InChIKey is ZCQYBAUSROSIDH-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H10Cl2OS/c1-7(14)3-4-8-5-6-9(15-2)11(13)10(8)12/h3-6H,1-2H3/b4-3+.
What are the key properties of (E)-4-(2,3-dichloro-4-methylsulfanylphenyl)but-3-en-2-one?
(E)-4-(2,3-dichloro-4-methylsulfanylphenyl)but-3-en-2-one has a molecular weight of 261.17 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,3-dichloro-4-methylsulfanylphenyl)but-3-en-2-one is sourced from PubChem (CID 20765629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).