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

C10H11BrO2S — CID 130884172

IUPAC1-bromo-1-[2-(hydroxymethyl)-6-sulfanylphenyl]propan-2-one
SMILESCC(=O)C(Br)c1c(S)cccc1CO
InChIInChI=1S/C10H11BrO2S/c1-6(13)10(11)9-7(5-12)3-2-4-8(9)14/h2-4,10,12,14H,5H2,1H3
InChIKeySSSKIMIREHCVRF-UHFFFAOYSA-N
MW275.17 g/mol
LogP2.49
Rot. Bonds3

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

1-bromo-1-[2-(hydroxymethyl)-6-sulfanylphenyl]propan-2-one (PubChem CID 130884172) has the molecular formula C10H11BrO2S and a molecular weight of 275.17 g/mol. Its IUPAC name is 1-bromo-1-[2-(hydroxymethyl)-6-sulfanylphenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[2-(hydroxymethyl)-6-sulfanylphenyl]propan-2-one
PubChem CID130884172
Molecular FormulaC10H11BrO2S
Molecular Weight275.17 g/mol
Exact Mass273.97
IUPAC Name1-bromo-1-[2-(hydroxymethyl)-6-sulfanylphenyl]propan-2-one
SMILESCC(=O)C(Br)c1c(S)cccc1CO
InChIInChI=1S/C10H11BrO2S/c1-6(13)10(11)9-7(5-12)3-2-4-8(9)14/h2-4,10,12,14H,5H2,1H3
InChIKeySSSKIMIREHCVRF-UHFFFAOYSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1-bromo-2-oxopropyl)-3-(hydroxymethyl)benzonitrile
CID 131259851
2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid
CID 131303123
1-bromo-1-[2-chloro-6-(chloromethyl)phenyl]propan-2-one
CID 131076975
1-bromo-1-(2-methyl-3-sulfanylphenyl)propan-2-one
CID 130777717
1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one
CID 131093606
1-[3-(hydroxymethyl)-2-sulfanylphenyl]propan-2-one
CID 130870445
1-bromo-1-(2-ethylphenyl)propan-2-one
CID 130785743
2-[2-(1-bromo-2-oxopropyl)-6-sulfanylphenyl]acetonitrile
CID 170837369
1-bromo-1-[5-chloro-2-(hydroxymethyl)phenyl]propan-2-one
CID 130864232
1-bromo-1-[2-(difluoromethyl)-6-iodophenyl]propan-2-one
CID 131491282
acetic acid;[3-(hydroxymethyl)-2-methylphenyl]methanol
CID 71387319
1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one
CID 131495674

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[2-(hydroxymethyl)-6-sulfanylphenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[2-(hydroxymethyl)-6-sulfanylphenyl]propan-2-one (CID 130884172) is 1-bromo-1-[2-(hydroxymethyl)-6-sulfanylphenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[2-(hydroxymethyl)-6-sulfanylphenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[2-(hydroxymethyl)-6-sulfanylphenyl]propan-2-one is CC(=O)C(Br)c1c(S)cccc1CO.
What is the InChIKey of 1-bromo-1-[2-(hydroxymethyl)-6-sulfanylphenyl]propan-2-one?
The InChIKey is SSSKIMIREHCVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2S/c1-6(13)10(11)9-7(5-12)3-2-4-8(9)14/h2-4,10,12,14H,5H2,1H3.
What are the key properties of 1-bromo-1-[2-(hydroxymethyl)-6-sulfanylphenyl]propan-2-one?
1-bromo-1-[2-(hydroxymethyl)-6-sulfanylphenyl]propan-2-one has a molecular weight of 275.17 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[2-(hydroxymethyl)-6-sulfanylphenyl]propan-2-one is sourced from PubChem (CID 130884172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).