1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one

C10H9ClOS — CID 71412264

IUPAC1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
SMILESCSC=CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClOS/c1-13-7-6-10(12)8-2-4-9(11)5-3-8/h2-7H,1H3
InChIKeyLLWXQCHUKZFYAE-UHFFFAOYSA-N
MW212.70 g/mol
LogP3.40
Rot. Bonds3

About 1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one

1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one (PubChem CID 71412264) has the molecular formula C10H9ClOS and a molecular weight of 212.70 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
PubChem CID71412264
Molecular FormulaC10H9ClOS
Molecular Weight212.70 g/mol
Exact Mass212.01
IUPAC Name1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
SMILESCSC=CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClOS/c1-13-7-6-10(12)8-2-4-9(11)5-3-8/h2-7H,1H3
InChIKeyLLWXQCHUKZFYAE-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.70
LogP ≤ 53.40
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

(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 5378306
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 625657
(E)-3-(4-chlorophenyl)sulfanyl-1-(4-iodophenyl)prop-2-en-1-one
CID 5379747
3-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one
CID 565647
(E)-1-(4-chlorophenyl)-4-methylpent-2-en-1-one
CID 12881546
[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium
CID 6138689
(E)-3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one
CID 5367104
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
(E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide
CID 13067056
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
1-(4-chlorophenyl)-3-methylbut-2-en-1-one
CID 15164203
(E)-3-(tert-butylamino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 171978697

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one (CID 71412264) is 1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one is CSC=CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one?
The InChIKey is LLWXQCHUKZFYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClOS/c1-13-7-6-10(12)8-2-4-9(11)5-3-8/h2-7H,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one?
1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one has a molecular weight of 212.70 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one is sourced from PubChem (CID 71412264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).