1-[3-(bromomethyl)-5-methylsulfanylphenyl]-2-chloropropan-1-one

C11H12BrClOS — CID 131531649

IUPAC1-[3-(bromomethyl)-5-methylsulfanylphenyl]-2-chloropropan-1-one
SMILESCSc1cc(CBr)cc(C(=O)C(C)Cl)c1
InChIInChI=1S/C11H12BrClOS/c1-7(13)11(14)9-3-8(6-12)4-10(5-9)15-2/h3-5,7H,6H2,1-2H3
InChIKeyMNCMSMGVINVBKX-UHFFFAOYSA-N
MW307.64 g/mol
LogP4.11
Rot. Bonds4

About 1-[3-(bromomethyl)-5-methylsulfanylphenyl]-2-chloropropan-1-one

1-[3-(bromomethyl)-5-methylsulfanylphenyl]-2-chloropropan-1-one (PubChem CID 131531649) has the molecular formula C11H12BrClOS and a molecular weight of 307.64 g/mol. Its IUPAC name is 1-[3-(bromomethyl)-5-methylsulfanylphenyl]-2-chloropropan-1-one.

Molecular Properties

Compound Name1-[3-(bromomethyl)-5-methylsulfanylphenyl]-2-chloropropan-1-one
PubChem CID131531649
Molecular FormulaC11H12BrClOS
Molecular Weight307.64 g/mol
Exact Mass305.95
IUPAC Name1-[3-(bromomethyl)-5-methylsulfanylphenyl]-2-chloropropan-1-one
SMILESCSc1cc(CBr)cc(C(=O)C(C)Cl)c1
InChIInChI=1S/C11H12BrClOS/c1-7(13)11(14)9-3-8(6-12)4-10(5-9)15-2/h3-5,7H,6H2,1-2H3
InChIKeyMNCMSMGVINVBKX-UHFFFAOYSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one
CID 118843529
1-(4-bromo-3-methylsulfanylphenyl)-2-chloropropan-1-one
CID 130838496
2-bromo-1-[3-(bromomethyl)-5-iodophenyl]propan-1-one
CID 130849733
1-[3,5-bis(sulfanyl)phenyl]-2-chloropropan-1-one
CID 131138032
3-(fluoromethyl)-5-methylsulfanylbenzamide
CID 163802230
1-[4-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one
CID 118826727
1-[5-(bromomethyl)-2-methylsulfanylphenyl]-1-chloropropan-2-one
CID 131405759
1-[2-(bromomethyl)-5-fluorophenyl]-2-chloropropan-1-one
CID 131014142
3-bromo-5-(2-chloropropanoyl)benzoyl chloride
CID 134625461
2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618785
2-bromo-1-[3-(bromomethyl)-5-ethoxyphenyl]propan-1-one
CID 131278224
methyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate
CID 134648669

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)-5-methylsulfanylphenyl]-2-chloropropan-1-one?
The IUPAC name of 1-[3-(bromomethyl)-5-methylsulfanylphenyl]-2-chloropropan-1-one (CID 131531649) is 1-[3-(bromomethyl)-5-methylsulfanylphenyl]-2-chloropropan-1-one.
What is the SMILES notation for 1-[3-(bromomethyl)-5-methylsulfanylphenyl]-2-chloropropan-1-one?
The canonical SMILES for 1-[3-(bromomethyl)-5-methylsulfanylphenyl]-2-chloropropan-1-one is CSc1cc(CBr)cc(C(=O)C(C)Cl)c1.
What is the InChIKey of 1-[3-(bromomethyl)-5-methylsulfanylphenyl]-2-chloropropan-1-one?
The InChIKey is MNCMSMGVINVBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClOS/c1-7(13)11(14)9-3-8(6-12)4-10(5-9)15-2/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-[3-(bromomethyl)-5-methylsulfanylphenyl]-2-chloropropan-1-one?
1-[3-(bromomethyl)-5-methylsulfanylphenyl]-2-chloropropan-1-one has a molecular weight of 307.64 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)-5-methylsulfanylphenyl]-2-chloropropan-1-one is sourced from PubChem (CID 131531649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).