3-(4-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one

C9H6BrF3OS — CID 60722975

IUPAC3-(4-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
SMILESO=C(CSc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C9H6BrF3OS/c10-6-1-3-7(4-2-6)15-5-8(14)9(11,12)13/h1-4H,5H2
InChIKeyFGXIQFOFUUHSBZ-UHFFFAOYSA-N
MW299.11 g/mol
LogP3.67
Rot. Bonds3

About 3-(4-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one

3-(4-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one (PubChem CID 60722975) has the molecular formula C9H6BrF3OS and a molecular weight of 299.11 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
PubChem CID60722975
Molecular FormulaC9H6BrF3OS
Molecular Weight299.11 g/mol
Exact Mass297.93
IUPAC Name3-(4-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
SMILESO=C(CSc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C9H6BrF3OS/c10-6-1-3-7(4-2-6)15-5-8(14)9(11,12)13/h1-4H,5H2
InChIKeyFGXIQFOFUUHSBZ-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.11
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Bromophenylthioacetate
CID 34163
1,1,1-Trifluoro-3-(phenylsulfanyl)propan-2-one
CID 13537623
2-((4-Bromophenyl)sulfanyl)acetic acid
CID 55676
Allyl 4-bromophenyl sulfide
CID 232026
3-(3-Bromo-phenylsulfanyl)-1,1,1-trifluoro-propan-2-one
CID 66465411
4-(Trifluoromethylthio)bromobenzene
CID 736413
3-(2-Bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
CID 66465410
3-(4-Bromo-3-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one
CID 76334744
1-Bromo-4-[(difluoromethyl)sulfanyl]benzene
CID 12865382
2-((4-Bromophenyl)sulfanyl)-2,2-difluoroacetic acid
CID 81217146
N-[(4-Bromophenyl)(perfluorobutyl)-lambda4-sulfanylidene]acetamide
CID 44185687
(4-Bromophenylsulfanyl)pyruvate
CID 5459980

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one (CID 60722975) is 3-(4-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one is O=C(CSc1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
The InChIKey is FGXIQFOFUUHSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3OS/c10-6-1-3-7(4-2-6)15-5-8(14)9(11,12)13/h1-4H,5H2.
What are the key properties of 3-(4-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
3-(4-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one has a molecular weight of 299.11 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 60722975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).