1-bromo-4-(1,1-difluoroethoxy)benzene;O-(4-bromophenyl) ethanethioate

C16H14Br2F2O2S — CID 162098488

IUPAC1-bromo-4-(1,1-difluoroethoxy)benzene;O-(4-bromophenyl) ethanethioate
SMILESCC(=S)Oc1ccc(Br)cc1.CC(F)(F)Oc1ccc(Br)cc1
InChIInChI=1S/C8H7BrF2O.C8H7BrOS/c1-8(10,11)12-7-4-2-6(9)3-5-7;1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3;2-5H,1H3
InChIKeyZEOIZDWKSKJEEW-UHFFFAOYSA-N
MW468.16 g/mol
LogP6.62
Rot. Bonds3

About 1-bromo-4-(1,1-difluoroethoxy)benzene;O-(4-bromophenyl) ethanethioate

1-bromo-4-(1,1-difluoroethoxy)benzene;O-(4-bromophenyl) ethanethioate (PubChem CID 162098488) has the molecular formula C16H14Br2F2O2S and a molecular weight of 468.16 g/mol. Its IUPAC name is 1-bromo-4-(1,1-difluoroethoxy)benzene;O-(4-bromophenyl) ethanethioate.

Molecular Properties

Compound Name1-bromo-4-(1,1-difluoroethoxy)benzene;O-(4-bromophenyl) ethanethioate
PubChem CID162098488
Molecular FormulaC16H14Br2F2O2S
Molecular Weight468.16 g/mol
Exact Mass465.90
IUPAC Name1-bromo-4-(1,1-difluoroethoxy)benzene;O-(4-bromophenyl) ethanethioate
SMILESCC(=S)Oc1ccc(Br)cc1.CC(F)(F)Oc1ccc(Br)cc1
InChIInChI=1S/C8H7BrF2O.C8H7BrOS/c1-8(10,11)12-7-4-2-6(9)3-5-7;1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3;2-5H,1H3
InChIKeyZEOIZDWKSKJEEW-UHFFFAOYSA-N
XLogP6.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.16
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenoxy)-1,1-difluoro-2-methylpropan-2-ol
CID 169242990
1-(1,1-difluoroethoxy)-4-(trifluoromethyl)benzene
CID 59933429
2-(4-bromophenoxy)-2,2-difluoroethanol
CID 118664754
3-(4-bromophenoxy)-3-methylbutan-2-ol
CID 57460956
1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene
CID 157398822
magnesium;1-bromo-4-(1,1,2,2,2-pentafluoroethoxy)benzene;hydride
CID 173455323
1-bromo-4-(1-bromo-2-methylpropan-2-yl)oxybenzene
CID 68761219
[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate
CID 22447512
1-bromo-4-[4-[difluoro(methylsulfanyl)methoxy]phenyl]benzene
CID 23242779
3-(4-bromophenoxy)-3-hydroxybutanoic acid
CID 22751463
2-(4-bromophenoxy)-2-methoxypropanamide
CID 90758901
2-[4-(1,1-difluoroethoxy)phenoxy]acetyl chloride
CID 142905158

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1,1-difluoroethoxy)benzene;O-(4-bromophenyl) ethanethioate?
The IUPAC name of 1-bromo-4-(1,1-difluoroethoxy)benzene;O-(4-bromophenyl) ethanethioate (CID 162098488) is 1-bromo-4-(1,1-difluoroethoxy)benzene;O-(4-bromophenyl) ethanethioate.
What is the SMILES notation for 1-bromo-4-(1,1-difluoroethoxy)benzene;O-(4-bromophenyl) ethanethioate?
The canonical SMILES for 1-bromo-4-(1,1-difluoroethoxy)benzene;O-(4-bromophenyl) ethanethioate is CC(=S)Oc1ccc(Br)cc1.CC(F)(F)Oc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(1,1-difluoroethoxy)benzene;O-(4-bromophenyl) ethanethioate?
The InChIKey is ZEOIZDWKSKJEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2O.C8H7BrOS/c1-8(10,11)12-7-4-2-6(9)3-5-7;1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3;2-5H,1H3.
What are the key properties of 1-bromo-4-(1,1-difluoroethoxy)benzene;O-(4-bromophenyl) ethanethioate?
1-bromo-4-(1,1-difluoroethoxy)benzene;O-(4-bromophenyl) ethanethioate has a molecular weight of 468.16 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1,1-difluoroethoxy)benzene;O-(4-bromophenyl) ethanethioate is sourced from PubChem (CID 162098488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).