(2S)-1-(4-bromophenyl)-2-methoxy-2-(trifluoromethylsulfanyl)ethanone

C10H8BrF3O2S — CID 162415860

IUPAC(2S)-1-(4-bromophenyl)-2-methoxy-2-(trifluoromethylsulfanyl)ethanone
SMILESCO[C@@H](SC(F)(F)F)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrF3O2S/c1-16-9(17-10(12,13)14)8(15)6-2-4-7(11)5-3-6/h2-5,9H,1H3/t9-/m0/s1
InChIKeyCZWXSYZAPFCEES-VIFPVBQESA-N
MW329.14 g/mol
LogP3.86
Rot. Bonds4

About (2S)-1-(4-bromophenyl)-2-methoxy-2-(trifluoromethylsulfanyl)ethanone

(2S)-1-(4-bromophenyl)-2-methoxy-2-(trifluoromethylsulfanyl)ethanone (PubChem CID 162415860) has the molecular formula C10H8BrF3O2S and a molecular weight of 329.14 g/mol. Its IUPAC name is (2S)-1-(4-bromophenyl)-2-methoxy-2-(trifluoromethylsulfanyl)ethanone.

Molecular Properties

Compound Name(2S)-1-(4-bromophenyl)-2-methoxy-2-(trifluoromethylsulfanyl)ethanone
PubChem CID162415860
Molecular FormulaC10H8BrF3O2S
Molecular Weight329.14 g/mol
Exact Mass327.94
IUPAC Name(2S)-1-(4-bromophenyl)-2-methoxy-2-(trifluoromethylsulfanyl)ethanone
SMILESCO[C@@H](SC(F)(F)F)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C10H8BrF3O2S/c1-16-9(17-10(12,13)14)8(15)6-2-4-7(11)5-3-6/h2-5,9H,1H3/t9-/m0/s1
InChIKeyCZWXSYZAPFCEES-VIFPVBQESA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-bromophenyl)-2-oxoacetate
CID 10729811
2-(4-Bromophenyl)-2-oxoethyl acetate
CID 343879
4'-Bromophenacyl triflate
CID 125008
1-(4-Bromophenyl)-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propan-1-one
CID 12753958
2-(4-Bromophenyl)-2-oxoethyl butyrate
CID 540242
1-(4-Bromophenyl)-2-(trifluoromethylsulfanyl)propan-1-one
CID 141406765
Ethanone, 1-(4-bromophenyl)-2-(1-oxopropoxy)-
CID 603128
1-(3-Bromophenyl)-2-methoxyethanone
CID 21996956
Stk331877
CID 308206
1-(2-Bromophenyl)-2-(trifluoromethoxy)ethan-1-one
CID 54594549
1-(4-Bromophenyl)-2-(trifluoromethoxy)ethan-1-one
CID 54594545
1-(4-Bromophenyl)-2-(trifluoromethylsulfanyl)ethanone
CID 122399708

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromophenyl)-2-methoxy-2-(trifluoromethylsulfanyl)ethanone?
The IUPAC name of (2S)-1-(4-bromophenyl)-2-methoxy-2-(trifluoromethylsulfanyl)ethanone (CID 162415860) is (2S)-1-(4-bromophenyl)-2-methoxy-2-(trifluoromethylsulfanyl)ethanone.
What is the SMILES notation for (2S)-1-(4-bromophenyl)-2-methoxy-2-(trifluoromethylsulfanyl)ethanone?
The canonical SMILES for (2S)-1-(4-bromophenyl)-2-methoxy-2-(trifluoromethylsulfanyl)ethanone is CO[C@@H](SC(F)(F)F)C(=O)c1ccc(Br)cc1.
What is the InChIKey of (2S)-1-(4-bromophenyl)-2-methoxy-2-(trifluoromethylsulfanyl)ethanone?
The InChIKey is CZWXSYZAPFCEES-VIFPVBQESA-N. The full InChI is InChI=1S/C10H8BrF3O2S/c1-16-9(17-10(12,13)14)8(15)6-2-4-7(11)5-3-6/h2-5,9H,1H3/t9-/m0/s1.
What are the key properties of (2S)-1-(4-bromophenyl)-2-methoxy-2-(trifluoromethylsulfanyl)ethanone?
(2S)-1-(4-bromophenyl)-2-methoxy-2-(trifluoromethylsulfanyl)ethanone has a molecular weight of 329.14 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromophenyl)-2-methoxy-2-(trifluoromethylsulfanyl)ethanone is sourced from PubChem (CID 162415860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).