2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one

C10H10BrClOS — CID 131125671

IUPAC2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one
SMILESCC(Br)C(=O)c1c(S)cccc1CCl
InChIInChI=1S/C10H10BrClOS/c1-6(11)10(13)9-7(5-12)3-2-4-8(9)14/h2-4,6,14H,5H2,1H3
InChIKeyOVZRJINOKPYYGQ-UHFFFAOYSA-N
MW293.61 g/mol
LogP3.68
Rot. Bonds3

About 2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one

2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one (PubChem CID 131125671) has the molecular formula C10H10BrClOS and a molecular weight of 293.61 g/mol. Its IUPAC name is 2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one
PubChem CID131125671
Molecular FormulaC10H10BrClOS
Molecular Weight293.61 g/mol
Exact Mass291.93
IUPAC Name2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one
SMILESCC(Br)C(=O)c1c(S)cccc1CCl
InChIInChI=1S/C10H10BrClOS/c1-6(11)10(13)9-7(5-12)3-2-4-8(9)14/h2-4,6,14H,5H2,1H3
InChIKeyOVZRJINOKPYYGQ-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

2-bromo-1-(2-chloro-6-sulfanylphenyl)propan-1-one
CID 130883007
2-[2-(2-bromopropanoyl)-3-hydroxyphenyl]acetic acid
CID 170837899
2-bromo-1-[2-sulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one
CID 170837880
2-bromo-1-[2-(chloromethyl)-3-ethylphenyl]propan-1-one
CID 131327707
2-[3-(bromomethyl)-2-(2-bromopropanoyl)phenyl]-2-hydroxyacetic acid
CID 134655912
1-[2-amino-6-(chloromethyl)phenyl]-2-chloropropan-1-one
CID 130785604
2-bromo-1-[2-bromo-6-(fluoromethyl)phenyl]propan-1-one
CID 131092221
1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one
CID 130981620
2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid
CID 170837831
2-(chloromethyl)-6-sulfanylphenol
CID 141345066
2-(2-bromopropanoyl)-3-(cyanomethyl)benzonitrile
CID 131262008
2-bromo-1-[2-(bromomethyl)-6-(difluoromethoxy)phenyl]propan-1-one
CID 134618563

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one (CID 131125671) is 2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one is CC(Br)C(=O)c1c(S)cccc1CCl.
What is the InChIKey of 2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one?
The InChIKey is OVZRJINOKPYYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClOS/c1-6(11)10(13)9-7(5-12)3-2-4-8(9)14/h2-4,6,14H,5H2,1H3.
What are the key properties of 2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one?
2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-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 2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one is sourced from PubChem (CID 131125671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).