1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one

C11H12BrClOS — CID 131527600

IUPAC1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one
SMILESCSc1cc(CBr)ccc1C(=O)CCCl
InChIInChI=1S/C11H12BrClOS/c1-15-11-6-8(7-12)2-3-9(11)10(14)4-5-13/h2-3,6H,4-5,7H2,1H3
InChIKeyVDZUVQRWCZHVMY-UHFFFAOYSA-N
MW307.64 g/mol
LogP4.11
Rot. Bonds5

About 1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one

1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one (PubChem CID 131527600) has the molecular formula C11H12BrClOS and a molecular weight of 307.64 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one
PubChem CID131527600
Molecular FormulaC11H12BrClOS
Molecular Weight307.64 g/mol
Exact Mass305.95
IUPAC Name1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one
SMILESCSc1cc(CBr)ccc1C(=O)CCCl
InChIInChI=1S/C11H12BrClOS/c1-15-11-6-8(7-12)2-3-9(11)10(14)4-5-13/h2-3,6H,4-5,7H2,1H3
InChIKeyVDZUVQRWCZHVMY-UHFFFAOYSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.64
LogP ≤ 54.11
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-[5-(bromomethyl)-2-ethylphenyl]-3-chloropropan-1-one
CID 131500040
1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one
CID 134615583
3-bromo-1-[5-(chloromethyl)-2-methylsulfanylphenyl]propan-1-one
CID 131309989
1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one
CID 118846965
1-[5-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-chloropropan-1-one
CID 166641090
1-[2,6-bis(methylsulfanyl)phenyl]-3-chloropropan-1-one
CID 166641952
methyl 2-[3-bromo-4-(3-chloropropanoyl)phenyl]acetate
CID 134634912
1-[4-(bromomethyl)-3-methylsulfanylphenyl]-3-chloropropan-2-one
CID 131410939
1-[5-(bromomethyl)-2-methylsulfanylphenyl]-1-chloropropan-2-one
CID 131405759
3-chloro-1-(2-fluoro-4-propylphenyl)propan-1-one
CID 19859591
4-(bromomethyl)-2-chloro-1-methylsulfanylbenzene
CID 91881519
methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate
CID 134649888

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one?
The IUPAC name of 1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one (CID 131527600) is 1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one?
The canonical SMILES for 1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one is CSc1cc(CBr)ccc1C(=O)CCCl.
What is the InChIKey of 1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one?
The InChIKey is VDZUVQRWCZHVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClOS/c1-15-11-6-8(7-12)2-3-9(11)10(14)4-5-13/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one?
1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one has a molecular weight of 307.64 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one is sourced from PubChem (CID 131527600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).