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

C11H7ClF6OS2 — CID 166640766

IUPAC1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one
SMILESCC(Cl)C(=O)c1cccc(SC(F)(F)F)c1SC(F)(F)F
InChIInChI=1S/C11H7ClF6OS2/c1-5(12)8(19)6-3-2-4-7(20-10(13,14)15)9(6)21-11(16,17)18/h2-5H,1H3
InChIKeyHSKPSSWEMYIECJ-UHFFFAOYSA-N
MW368.75 g/mol
LogP5.72
Rot. Bonds4

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

1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one (PubChem CID 166640766) has the molecular formula C11H7ClF6OS2 and a molecular weight of 368.75 g/mol. Its IUPAC name is 1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one.

Molecular Properties

Compound Name1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one
PubChem CID166640766
Molecular FormulaC11H7ClF6OS2
Molecular Weight368.75 g/mol
Exact Mass367.95
IUPAC Name1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one
SMILESCC(Cl)C(=O)c1cccc(SC(F)(F)F)c1SC(F)(F)F
InChIInChI=1S/C11H7ClF6OS2/c1-5(12)8(19)6-3-2-4-7(20-10(13,14)15)9(6)21-11(16,17)18/h2-5H,1H3
InChIKeyHSKPSSWEMYIECJ-UHFFFAOYSA-N
XLogP5.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.75
LogP ≤ 55.72
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

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1-(3-(Trifluoromethylthio)phenyl)propan-1-one
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3-chloro-2-(trifluoromethyl)-4H-benzo[b][1]benzothiepin-6-one
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CID 59379170

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one?
The IUPAC name of 1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one (CID 166640766) is 1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one.
What is the SMILES notation for 1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one?
The canonical SMILES for 1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one is CC(Cl)C(=O)c1cccc(SC(F)(F)F)c1SC(F)(F)F.
What is the InChIKey of 1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one?
The InChIKey is HSKPSSWEMYIECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF6OS2/c1-5(12)8(19)6-3-2-4-7(20-10(13,14)15)9(6)21-11(16,17)18/h2-5H,1H3.
What are the key properties of 1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one?
1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one has a molecular weight of 368.75 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloropropan-1-one is sourced from PubChem (CID 166640766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).