3-bromo-1-[5-(difluoromethoxy)-2-sulfanylphenyl]propan-1-one

C10H9BrF2O2S — CID 134625019

IUPAC3-bromo-1-[5-(difluoromethoxy)-2-sulfanylphenyl]propan-1-one
SMILESO=C(CCBr)c1cc(OC(F)F)ccc1S
InChIInChI=1S/C10H9BrF2O2S/c11-4-3-8(14)7-5-6(15-10(12)13)1-2-9(7)16/h1-2,5,10,16H,3-4H2
InChIKeyZQLXGPOIKPZCOB-UHFFFAOYSA-N
MW311.15 g/mol
LogP3.54
Rot. Bonds5

About 3-bromo-1-[5-(difluoromethoxy)-2-sulfanylphenyl]propan-1-one

3-bromo-1-[5-(difluoromethoxy)-2-sulfanylphenyl]propan-1-one (PubChem CID 134625019) has the molecular formula C10H9BrF2O2S and a molecular weight of 311.15 g/mol. Its IUPAC name is 3-bromo-1-[5-(difluoromethoxy)-2-sulfanylphenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[5-(difluoromethoxy)-2-sulfanylphenyl]propan-1-one
PubChem CID134625019
Molecular FormulaC10H9BrF2O2S
Molecular Weight311.15 g/mol
Exact Mass309.95
IUPAC Name3-bromo-1-[5-(difluoromethoxy)-2-sulfanylphenyl]propan-1-one
SMILESO=C(CCBr)c1cc(OC(F)F)ccc1S
InChIInChI=1S/C10H9BrF2O2S/c11-4-3-8(14)7-5-6(15-10(12)13)1-2-9(7)16/h1-2,5,10,16H,3-4H2
InChIKeyZQLXGPOIKPZCOB-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 53.54
H-Bond Donors ≤ 51
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

3-bromo-1-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one
CID 134625517
3-bromo-1-[2-(chloromethyl)-5-(difluoromethoxy)phenyl]propan-1-one
CID 134624329
3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134625020
3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
CID 134625137
3-bromo-1-[3-(difluoromethoxy)-5-hydroxyphenyl]propan-1-one
CID 134625271
3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one
CID 134625308
3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one
CID 134624355
2-bromo-5-(difluoromethoxy)benzenethiol
CID 119002575
3-bromo-1-[2-(difluoromethoxy)-4-methylsulfanylphenyl]propan-1-one
CID 134624351
3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624915
3-bromo-1-(5-methoxy-2-methylphenyl)propan-1-one
CID 135743351
3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 134625135

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[5-(difluoromethoxy)-2-sulfanylphenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[5-(difluoromethoxy)-2-sulfanylphenyl]propan-1-one (CID 134625019) is 3-bromo-1-[5-(difluoromethoxy)-2-sulfanylphenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[5-(difluoromethoxy)-2-sulfanylphenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[5-(difluoromethoxy)-2-sulfanylphenyl]propan-1-one is O=C(CCBr)c1cc(OC(F)F)ccc1S.
What is the InChIKey of 3-bromo-1-[5-(difluoromethoxy)-2-sulfanylphenyl]propan-1-one?
The InChIKey is ZQLXGPOIKPZCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O2S/c11-4-3-8(14)7-5-6(15-10(12)13)1-2-9(7)16/h1-2,5,10,16H,3-4H2.
What are the key properties of 3-bromo-1-[5-(difluoromethoxy)-2-sulfanylphenyl]propan-1-one?
3-bromo-1-[5-(difluoromethoxy)-2-sulfanylphenyl]propan-1-one has a molecular weight of 311.15 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[5-(difluoromethoxy)-2-sulfanylphenyl]propan-1-one is sourced from PubChem (CID 134625019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).