1-[2-(bromomethyl)-3-sulfanylphenyl]-2-chloropropan-1-one

C10H10BrClOS — CID 131145701

IUPAC1-[2-(bromomethyl)-3-sulfanylphenyl]-2-chloropropan-1-one
SMILESCC(Cl)C(=O)c1cccc(S)c1CBr
InChIInChI=1S/C10H10BrClOS/c1-6(12)10(13)7-3-2-4-9(14)8(7)5-11/h2-4,6,14H,5H2,1H3
InChIKeyXEKIKEKKGZIFAC-UHFFFAOYSA-N
MW293.61 g/mol
LogP3.68
Rot. Bonds3

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

1-[2-(bromomethyl)-3-sulfanylphenyl]-2-chloropropan-1-one (PubChem CID 131145701) has the molecular formula C10H10BrClOS and a molecular weight of 293.61 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-sulfanylphenyl]-2-chloropropan-1-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-sulfanylphenyl]-2-chloropropan-1-one
PubChem CID131145701
Molecular FormulaC10H10BrClOS
Molecular Weight293.61 g/mol
Exact Mass291.93
IUPAC Name1-[2-(bromomethyl)-3-sulfanylphenyl]-2-chloropropan-1-one
SMILESCC(Cl)C(=O)c1cccc(S)c1CBr
InChIInChI=1S/C10H10BrClOS/c1-6(12)10(13)7-3-2-4-9(14)8(7)5-11/h2-4,6,14H,5H2,1H3
InChIKeyXEKIKEKKGZIFAC-UHFFFAOYSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.61
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(bromomethyl)-3-sulfanylphenyl]propan-1-one
CID 130780344
2-(2-chloropropanoyl)-6-sulfanylbenzonitrile
CID 131169213
2-bromo-1-[2-(bromomethyl)-3-fluorophenyl]propan-1-one
CID 130822914
2-chloro-1-(2-chlorophenyl)propan-1-one
CID 12808115
1-(3-amino-2-bromophenyl)-2-chloropropan-1-one
CID 118826655
2-bromo-1-[2-(bromomethyl)-3-methoxyphenyl]propan-1-one
CID 131405805
1-[2-(bromomethyl)-5-fluorophenyl]-2-chloropropan-1-one
CID 131014142
ethyl 3-(bromomethyl)-2-(2-chloropropanoyl)benzoate
CID 134648939
methyl 2-bromo-3-(2-chloropropanoyl)benzoate
CID 134648539
1-(2-amino-3-chlorophenyl)-2-chloropropan-1-one
CID 24894470
2-bromo-3-(2-chloropropanoyl)benzonitrile
CID 131167814
1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one
CID 130981620

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-sulfanylphenyl]-2-chloropropan-1-one?
The IUPAC name of 1-[2-(bromomethyl)-3-sulfanylphenyl]-2-chloropropan-1-one (CID 131145701) is 1-[2-(bromomethyl)-3-sulfanylphenyl]-2-chloropropan-1-one.
What is the SMILES notation for 1-[2-(bromomethyl)-3-sulfanylphenyl]-2-chloropropan-1-one?
The canonical SMILES for 1-[2-(bromomethyl)-3-sulfanylphenyl]-2-chloropropan-1-one is CC(Cl)C(=O)c1cccc(S)c1CBr.
What is the InChIKey of 1-[2-(bromomethyl)-3-sulfanylphenyl]-2-chloropropan-1-one?
The InChIKey is XEKIKEKKGZIFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClOS/c1-6(12)10(13)7-3-2-4-9(14)8(7)5-11/h2-4,6,14H,5H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-3-sulfanylphenyl]-2-chloropropan-1-one?
1-[2-(bromomethyl)-3-sulfanylphenyl]-2-chloropropan-1-one has a molecular weight of 293.61 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-sulfanylphenyl]-2-chloropropan-1-one is sourced from PubChem (CID 131145701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).