1-chloro-1-[4-(chloromethyl)-3-methylsulfanylphenyl]propan-2-one

C11H12Cl2OS — CID 131388274

IUPAC1-chloro-1-[4-(chloromethyl)-3-methylsulfanylphenyl]propan-2-one
SMILESCSc1cc(C(Cl)C(C)=O)ccc1CCl
InChIInChI=1S/C11H12Cl2OS/c1-7(14)11(13)8-3-4-9(6-12)10(5-8)15-2/h3-5,11H,6H2,1-2H3
InChIKeyBKSDPCFKUSMOKL-UHFFFAOYSA-N
MW263.19 g/mol
LogP4.02
Rot. Bonds4

About 1-chloro-1-[4-(chloromethyl)-3-methylsulfanylphenyl]propan-2-one

1-chloro-1-[4-(chloromethyl)-3-methylsulfanylphenyl]propan-2-one (PubChem CID 131388274) has the molecular formula C11H12Cl2OS and a molecular weight of 263.19 g/mol. Its IUPAC name is 1-chloro-1-[4-(chloromethyl)-3-methylsulfanylphenyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-1-[4-(chloromethyl)-3-methylsulfanylphenyl]propan-2-one
PubChem CID131388274
Molecular FormulaC11H12Cl2OS
Molecular Weight263.19 g/mol
Exact Mass262.00
IUPAC Name1-chloro-1-[4-(chloromethyl)-3-methylsulfanylphenyl]propan-2-one
SMILESCSc1cc(C(Cl)C(C)=O)ccc1CCl
InChIInChI=1S/C11H12Cl2OS/c1-7(14)11(13)8-3-4-9(6-12)10(5-8)15-2/h3-5,11H,6H2,1-2H3
InChIKeyBKSDPCFKUSMOKL-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.19
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-amino-4-(chloromethyl)phenyl]-1-chloropropan-2-one
CID 131092418
1-chloro-1-[3-(chloromethyl)-4-ethoxyphenyl]propan-2-one
CID 131296243
1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one
CID 118826731
1-[4-(bromomethyl)-3-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 118815465
2-[5-(1-chloro-2-oxopropyl)-2-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 134657863
1-chloro-1-(4-chloro-3-ethylphenyl)propan-2-one
CID 131057719
2-[5-(1-chloro-2-oxopropyl)-2-methylphenyl]acetic acid
CID 131309760
1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-2-one
CID 166641045
1-chloro-1-(4-ethyl-3-nitrophenyl)propan-2-one
CID 131320722
1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one
CID 118804167
1-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-2-one
CID 130840590
1-(3-amino-4-methylphenyl)-1-chloropropan-2-one
CID 118815436

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-[4-(chloromethyl)-3-methylsulfanylphenyl]propan-2-one?
The IUPAC name of 1-chloro-1-[4-(chloromethyl)-3-methylsulfanylphenyl]propan-2-one (CID 131388274) is 1-chloro-1-[4-(chloromethyl)-3-methylsulfanylphenyl]propan-2-one.
What is the SMILES notation for 1-chloro-1-[4-(chloromethyl)-3-methylsulfanylphenyl]propan-2-one?
The canonical SMILES for 1-chloro-1-[4-(chloromethyl)-3-methylsulfanylphenyl]propan-2-one is CSc1cc(C(Cl)C(C)=O)ccc1CCl.
What is the InChIKey of 1-chloro-1-[4-(chloromethyl)-3-methylsulfanylphenyl]propan-2-one?
The InChIKey is BKSDPCFKUSMOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2OS/c1-7(14)11(13)8-3-4-9(6-12)10(5-8)15-2/h3-5,11H,6H2,1-2H3.
What are the key properties of 1-chloro-1-[4-(chloromethyl)-3-methylsulfanylphenyl]propan-2-one?
1-chloro-1-[4-(chloromethyl)-3-methylsulfanylphenyl]propan-2-one has a molecular weight of 263.19 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-[4-(chloromethyl)-3-methylsulfanylphenyl]propan-2-one is sourced from PubChem (CID 131388274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).