1-(4-bromo-3-fluorophenyl)-3-sulfanylpropan-2-one

C9H8BrFOS — CID 58139305

IUPAC1-(4-bromo-3-fluorophenyl)-3-sulfanylpropan-2-one
SMILESO=C(CS)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C9H8BrFOS/c10-8-2-1-6(4-9(8)11)3-7(12)5-13/h1-2,4,13H,3,5H2
InChIKeyNFCZPXAXKIRZHB-UHFFFAOYSA-N
MW263.13 g/mol
LogP2.63
Rot. Bonds3

About 1-(4-bromo-3-fluorophenyl)-3-sulfanylpropan-2-one

1-(4-bromo-3-fluorophenyl)-3-sulfanylpropan-2-one (PubChem CID 58139305) has the molecular formula C9H8BrFOS and a molecular weight of 263.13 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-3-sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-3-sulfanylpropan-2-one
PubChem CID58139305
Molecular FormulaC9H8BrFOS
Molecular Weight263.13 g/mol
Exact Mass261.95
IUPAC Name1-(4-bromo-3-fluorophenyl)-3-sulfanylpropan-2-one
SMILESO=C(CS)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C9H8BrFOS/c10-8-2-1-6(4-9(8)11)3-7(12)5-13/h1-2,4,13H,3,5H2
InChIKeyNFCZPXAXKIRZHB-UHFFFAOYSA-N
XLogP2.63
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-3-fluorophenyl)-N-cyclopropyl-N-methylacetamide
CID 176515895
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CID 65436244
1-bromo-3-(4-bromo-3-sulfanylphenyl)propan-2-one
CID 130894138
7-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]heptanoic acid
CID 120524041
2-(4-bromo-3-fluorophenyl)ethanamine
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CID 70164976
1-(3-bromo-5-fluorophenyl)-3-(3,4-difluorophenyl)propan-2-one
CID 115786755
1-(2-bromo-5-fluorophenyl)-3-(3-fluorophenyl)propan-2-one
CID 62621730
4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one
CID 116606300
3-amino-N-[(4-bromo-3-fluorophenyl)methyl]propanamide
CID 119307685
2-[1-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]cyclobutyl]acetic acid
CID 120521992
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CID 120528184

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-3-sulfanylpropan-2-one?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-3-sulfanylpropan-2-one (CID 58139305) is 1-(4-bromo-3-fluorophenyl)-3-sulfanylpropan-2-one.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-3-sulfanylpropan-2-one?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-3-sulfanylpropan-2-one is O=C(CS)Cc1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-3-sulfanylpropan-2-one?
The InChIKey is NFCZPXAXKIRZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFOS/c10-8-2-1-6(4-9(8)11)3-7(12)5-13/h1-2,4,13H,3,5H2.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-3-sulfanylpropan-2-one?
1-(4-bromo-3-fluorophenyl)-3-sulfanylpropan-2-one has a molecular weight of 263.13 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-3-sulfanylpropan-2-one is sourced from PubChem (CID 58139305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).