1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one

C11H7ClF6OS2 — CID 166641228

IUPAC1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
SMILESO=C(CCl)Cc1c(SC(F)(F)F)cccc1SC(F)(F)F
InChIInChI=1S/C11H7ClF6OS2/c12-5-6(19)4-7-8(20-10(13,14)15)2-1-3-9(7)21-11(16,17)18/h1-3H,4-5H2
InChIKeyGAIWDBFVOCSYQK-UHFFFAOYSA-N
MW368.75 g/mol
LogP5.26
Rot. Bonds5

About 1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one

1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one (PubChem CID 166641228) has the molecular formula C11H7ClF6OS2 and a molecular weight of 368.75 g/mol. Its IUPAC name is 1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one.

Molecular Properties

Compound Name1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
PubChem CID166641228
Molecular FormulaC11H7ClF6OS2
Molecular Weight368.75 g/mol
Exact Mass367.95
IUPAC Name1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
SMILESO=C(CCl)Cc1c(SC(F)(F)F)cccc1SC(F)(F)F
InChIInChI=1S/C11H7ClF6OS2/c12-5-6(19)4-7-8(20-10(13,14)15)2-1-3-9(7)21-11(16,17)18/h1-3H,4-5H2
InChIKeyGAIWDBFVOCSYQK-UHFFFAOYSA-N
XLogP5.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.75
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[2-nitro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836748
1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836617
ethyl 2-(3-chloro-2-oxopropyl)-3-(trifluoromethylsulfanyl)benzoate
CID 134640873
1-chloro-3-[2-(trifluoromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836565
1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836532
1-bromo-3-[2-chloro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616251
1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836877
1-bromo-3-[2-fluoro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641353
1-chloro-3-(2-fluoro-6-methylsulfanylphenyl)propan-2-one
CID 170836622
1-[2-(chloromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640798
1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 118832405
1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one
CID 134615507

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one?
The IUPAC name of 1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one (CID 166641228) is 1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one.
What is the SMILES notation for 1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one?
The canonical SMILES for 1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one is O=C(CCl)Cc1c(SC(F)(F)F)cccc1SC(F)(F)F.
What is the InChIKey of 1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one?
The InChIKey is GAIWDBFVOCSYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF6OS2/c12-5-6(19)4-7-8(20-10(13,14)15)2-1-3-9(7)21-11(16,17)18/h1-3H,4-5H2.
What are the key properties of 1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one?
1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one has a molecular weight of 368.75 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one is sourced from PubChem (CID 166641228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).