2-bromo-1-[2-(hydroxymethyl)-4-methylsulfanylphenyl]propan-1-one

C11H13BrO2S — CID 170838047

IUPAC2-bromo-1-[2-(hydroxymethyl)-4-methylsulfanylphenyl]propan-1-one
SMILESCSc1ccc(C(=O)C(C)Br)c(CO)c1
InChIInChI=1S/C11H13BrO2S/c1-7(12)11(14)10-4-3-9(15-2)5-8(10)6-13/h3-5,7,13H,6H2,1-2H3
InChIKeyFKLBPYWKROIXJQ-UHFFFAOYSA-N
MW289.19 g/mol
LogP2.87
Rot. Bonds4

About 2-bromo-1-[2-(hydroxymethyl)-4-methylsulfanylphenyl]propan-1-one

2-bromo-1-[2-(hydroxymethyl)-4-methylsulfanylphenyl]propan-1-one (PubChem CID 170838047) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is 2-bromo-1-[2-(hydroxymethyl)-4-methylsulfanylphenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-(hydroxymethyl)-4-methylsulfanylphenyl]propan-1-one
PubChem CID170838047
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC Name2-bromo-1-[2-(hydroxymethyl)-4-methylsulfanylphenyl]propan-1-one
SMILESCSc1ccc(C(=O)C(C)Br)c(CO)c1
InChIInChI=1S/C11H13BrO2S/c1-7(12)11(14)10-4-3-9(15-2)5-8(10)6-13/h3-5,7,13H,6H2,1-2H3
InChIKeyFKLBPYWKROIXJQ-UHFFFAOYSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[2-(hydroxymethyl)-5-methylsulfanylphenyl]propan-1-one
CID 170837973
2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one
CID 134618730
[2,4-bis(methylsulfanyl)phenyl]methanol
CID 54501035
2-(hydroxymethyl)-4-methylsulfanylphenol
CID 11789642
2-bromo-1-[2-(bromomethyl)-4-chlorophenyl]propan-1-one
CID 130779133
1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one
CID 118843529
2-[3-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657364
2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one
CID 131414644
2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid
CID 170837972
2-bromo-1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one
CID 134618935
(2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one
CID 9106630
1-[2-(bromomethyl)-5-methylsulfanylphenyl]propan-2-one
CID 131527587

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-(hydroxymethyl)-4-methylsulfanylphenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[2-(hydroxymethyl)-4-methylsulfanylphenyl]propan-1-one (CID 170838047) is 2-bromo-1-[2-(hydroxymethyl)-4-methylsulfanylphenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[2-(hydroxymethyl)-4-methylsulfanylphenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[2-(hydroxymethyl)-4-methylsulfanylphenyl]propan-1-one is CSc1ccc(C(=O)C(C)Br)c(CO)c1.
What is the InChIKey of 2-bromo-1-[2-(hydroxymethyl)-4-methylsulfanylphenyl]propan-1-one?
The InChIKey is FKLBPYWKROIXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2S/c1-7(12)11(14)10-4-3-9(15-2)5-8(10)6-13/h3-5,7,13H,6H2,1-2H3.
What are the key properties of 2-bromo-1-[2-(hydroxymethyl)-4-methylsulfanylphenyl]propan-1-one?
2-bromo-1-[2-(hydroxymethyl)-4-methylsulfanylphenyl]propan-1-one has a molecular weight of 289.19 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-(hydroxymethyl)-4-methylsulfanylphenyl]propan-1-one is sourced from PubChem (CID 170838047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).