1,1,1-trifluoro-3-(2-sulfanylphenyl)propan-2-one

C9H7F3OS — CID 86247735

IUPAC1,1,1-trifluoro-3-(2-sulfanylphenyl)propan-2-one
SMILESO=C(Cc1ccccc1S)C(F)(F)F
InChIInChI=1S/C9H7F3OS/c10-9(11,12)8(13)5-6-3-1-2-4-7(6)14/h1-4,14H,5H2
InChIKeyOSAGKKFGQJDTJV-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.65
Rot. Bonds2

About 1,1,1-trifluoro-3-(2-sulfanylphenyl)propan-2-one

1,1,1-trifluoro-3-(2-sulfanylphenyl)propan-2-one (PubChem CID 86247735) has the molecular formula C9H7F3OS and a molecular weight of 220.22 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(2-sulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(2-sulfanylphenyl)propan-2-one
PubChem CID86247735
Molecular FormulaC9H7F3OS
Molecular Weight220.22 g/mol
Exact Mass220.02
IUPAC Name1,1,1-trifluoro-3-(2-sulfanylphenyl)propan-2-one
SMILESO=C(Cc1ccccc1S)C(F)(F)F
InChIInChI=1S/C9H7F3OS/c10-9(11,12)8(13)5-6-3-1-2-4-7(6)14/h1-4,14H,5H2
InChIKeyOSAGKKFGQJDTJV-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(2-sulfanylphenyl)propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(2-sulfanylphenyl)propan-2-one (CID 86247735) is 1,1,1-trifluoro-3-(2-sulfanylphenyl)propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(2-sulfanylphenyl)propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(2-sulfanylphenyl)propan-2-one is O=C(Cc1ccccc1S)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(2-sulfanylphenyl)propan-2-one?
The InChIKey is OSAGKKFGQJDTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3OS/c10-9(11,12)8(13)5-6-3-1-2-4-7(6)14/h1-4,14H,5H2.
What are the key properties of 1,1,1-trifluoro-3-(2-sulfanylphenyl)propan-2-one?
1,1,1-trifluoro-3-(2-sulfanylphenyl)propan-2-one has a molecular weight of 220.22 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(2-sulfanylphenyl)propan-2-one is sourced from PubChem (CID 86247735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).