[(2R)-2-bromo-3,3,3-trifluoro-1-phenylsulfanylpropyl] acetate

C11H10BrF3O2S — CID 138970977

IUPAC[(2R)-2-bromo-3,3,3-trifluoro-1-phenylsulfanylpropyl] acetate
SMILESCC(=O)OC(Sc1ccccc1)[C@H](Br)C(F)(F)F
InChIInChI=1S/C11H10BrF3O2S/c1-7(16)17-10(9(12)11(13,14)15)18-8-5-3-2-4-6-8/h2-6,9-10H,1H3/t9-,10?/m0/s1
InChIKeyDWNZMRKPZZURGG-RGURZIINSA-N
MW343.16 g/mol
LogP3.99
Rot. Bonds4

About [(2R)-2-bromo-3,3,3-trifluoro-1-phenylsulfanylpropyl] acetate

[(2R)-2-bromo-3,3,3-trifluoro-1-phenylsulfanylpropyl] acetate (PubChem CID 138970977) has the molecular formula C11H10BrF3O2S and a molecular weight of 343.16 g/mol. Its IUPAC name is [(2R)-2-bromo-3,3,3-trifluoro-1-phenylsulfanylpropyl] acetate.

Molecular Properties

Compound Name[(2R)-2-bromo-3,3,3-trifluoro-1-phenylsulfanylpropyl] acetate
PubChem CID138970977
Molecular FormulaC11H10BrF3O2S
Molecular Weight343.16 g/mol
Exact Mass341.95
IUPAC Name[(2R)-2-bromo-3,3,3-trifluoro-1-phenylsulfanylpropyl] acetate
SMILESCC(=O)OC(Sc1ccccc1)[C@H](Br)C(F)(F)F
InChIInChI=1S/C11H10BrF3O2S/c1-7(16)17-10(9(12)11(13,14)15)18-8-5-3-2-4-6-8/h2-6,9-10H,1H3/t9-,10?/m0/s1
InChIKeyDWNZMRKPZZURGG-RGURZIINSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-phenylsulfanylprop-2-enyl] acetate
CID 125464397
[(3R,4S,5S)-3,4,5,6-tetraacetyloxy-6-phenylsulfanylhexyl] acetate
CID 10814720
[(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate
CID 164670469
(2-oxo-4-phenyl-1-phenylsulfanylbutyl) acetate
CID 102258849
(2,2,2-trifluoro-1-methoxyethyl)sulfanylbenzene
CID 11276083
1-methoxy-1-phenylsulfanylpropan-2-one
CID 12617819
1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene
CID 12567444
[1-(benzylideneamino)-2,2,2-trifluoroethyl] acetate
CID 174739081
4,4,4-trifluoro-3-phenylsulfanylbutan-1-ol
CID 102489892
2-phenylsulfanylpropyl acetate
CID 15563434
1-phenylsulfanylethyl 2,2-dimethylpropanoate
CID 14338626
methyl 2-fluoro-3-methoxy-3-phenylsulfanylpropanoate
CID 84820303

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-bromo-3,3,3-trifluoro-1-phenylsulfanylpropyl] acetate?
The IUPAC name of [(2R)-2-bromo-3,3,3-trifluoro-1-phenylsulfanylpropyl] acetate (CID 138970977) is [(2R)-2-bromo-3,3,3-trifluoro-1-phenylsulfanylpropyl] acetate.
What is the SMILES notation for [(2R)-2-bromo-3,3,3-trifluoro-1-phenylsulfanylpropyl] acetate?
The canonical SMILES for [(2R)-2-bromo-3,3,3-trifluoro-1-phenylsulfanylpropyl] acetate is CC(=O)OC(Sc1ccccc1)[C@H](Br)C(F)(F)F.
What is the InChIKey of [(2R)-2-bromo-3,3,3-trifluoro-1-phenylsulfanylpropyl] acetate?
The InChIKey is DWNZMRKPZZURGG-RGURZIINSA-N. The full InChI is InChI=1S/C11H10BrF3O2S/c1-7(16)17-10(9(12)11(13,14)15)18-8-5-3-2-4-6-8/h2-6,9-10H,1H3/t9-,10?/m0/s1.
What are the key properties of [(2R)-2-bromo-3,3,3-trifluoro-1-phenylsulfanylpropyl] acetate?
[(2R)-2-bromo-3,3,3-trifluoro-1-phenylsulfanylpropyl] acetate has a molecular weight of 343.16 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-bromo-3,3,3-trifluoro-1-phenylsulfanylpropyl] acetate is sourced from PubChem (CID 138970977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).