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

C11H11BrF2O2S — CID 134624351

IUPAC3-bromo-1-[2-(difluoromethoxy)-4-methylsulfanylphenyl]propan-1-one
SMILESCSc1ccc(C(=O)CCBr)c(OC(F)F)c1
InChIInChI=1S/C11H11BrF2O2S/c1-17-7-2-3-8(9(15)4-5-12)10(6-7)16-11(13)14/h2-3,6,11H,4-5H2,1H3
InChIKeyNPGAAVYXSJEKQY-UHFFFAOYSA-N
MW325.17 g/mol
LogP3.98
Rot. Bonds6

About 3-bromo-1-[2-(difluoromethoxy)-4-methylsulfanylphenyl]propan-1-one

3-bromo-1-[2-(difluoromethoxy)-4-methylsulfanylphenyl]propan-1-one (PubChem CID 134624351) has the molecular formula C11H11BrF2O2S and a molecular weight of 325.17 g/mol. Its IUPAC name is 3-bromo-1-[2-(difluoromethoxy)-4-methylsulfanylphenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[2-(difluoromethoxy)-4-methylsulfanylphenyl]propan-1-one
PubChem CID134624351
Molecular FormulaC11H11BrF2O2S
Molecular Weight325.17 g/mol
Exact Mass323.96
IUPAC Name3-bromo-1-[2-(difluoromethoxy)-4-methylsulfanylphenyl]propan-1-one
SMILESCSc1ccc(C(=O)CCBr)c(OC(F)F)c1
InChIInChI=1S/C11H11BrF2O2S/c1-17-7-2-3-8(9(15)4-5-12)10(6-7)16-11(13)14/h2-3,6,11H,4-5H2,1H3
InChIKeyNPGAAVYXSJEKQY-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one
CID 134624355
1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one
CID 166641924
3-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
CID 134625137
3-bromo-1-[4-bromo-3-(difluoromethoxy)phenyl]propan-1-one
CID 134623107
3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one
CID 134625396
3-bromo-1-[5-(difluoromethoxy)-2-sulfanylphenyl]propan-1-one
CID 134625019
3-bromo-1-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one
CID 134625517
1-[2-(difluoromethoxy)-4-sulfanylphenyl]propan-1-one
CID 118841301
3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 134625135
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 55327426
3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134624666
3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]propan-1-one
CID 134624345

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(difluoromethoxy)-4-methylsulfanylphenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[2-(difluoromethoxy)-4-methylsulfanylphenyl]propan-1-one (CID 134624351) is 3-bromo-1-[2-(difluoromethoxy)-4-methylsulfanylphenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[2-(difluoromethoxy)-4-methylsulfanylphenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[2-(difluoromethoxy)-4-methylsulfanylphenyl]propan-1-one is CSc1ccc(C(=O)CCBr)c(OC(F)F)c1.
What is the InChIKey of 3-bromo-1-[2-(difluoromethoxy)-4-methylsulfanylphenyl]propan-1-one?
The InChIKey is NPGAAVYXSJEKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O2S/c1-17-7-2-3-8(9(15)4-5-12)10(6-7)16-11(13)14/h2-3,6,11H,4-5H2,1H3.
What are the key properties of 3-bromo-1-[2-(difluoromethoxy)-4-methylsulfanylphenyl]propan-1-one?
3-bromo-1-[2-(difluoromethoxy)-4-methylsulfanylphenyl]propan-1-one has a molecular weight of 325.17 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(difluoromethoxy)-4-methylsulfanylphenyl]propan-1-one is sourced from PubChem (CID 134624351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).