1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one

C11H7ClF6OS2 — CID 118804095

IUPAC1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
SMILESO=C(CCCl)c1cc(SC(F)(F)F)cc(SC(F)(F)F)c1
InChIInChI=1S/C11H7ClF6OS2/c12-2-1-9(19)6-3-7(20-10(13,14)15)5-8(4-6)21-11(16,17)18/h3-5H,1-2H2
InChIKeyZLZHNJQXIDGPCA-UHFFFAOYSA-N
MW368.75 g/mol
LogP5.72
Rot. Bonds5

About 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one

1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one (PubChem CID 118804095) has the molecular formula C11H7ClF6OS2 and a molecular weight of 368.75 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
PubChem CID118804095
Molecular FormulaC11H7ClF6OS2
Molecular Weight368.75 g/mol
Exact Mass367.95
IUPAC Name1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
SMILESO=C(CCCl)c1cc(SC(F)(F)F)cc(SC(F)(F)F)c1
InChIInChI=1S/C11H7ClF6OS2/c12-2-1-9(19)6-3-7(20-10(13,14)15)5-8(4-6)21-11(16,17)18/h3-5H,1-2H2
InChIKeyZLZHNJQXIDGPCA-UHFFFAOYSA-N
XLogP5.72
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 ≤ 55.72
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

3-bromo-1-[3-methylsulfanyl-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134624712
1-[2,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 166641186
1-[3-chloro-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640865
1-[4-amino-3-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 166641527
1-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 134615533
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641207
1-[3,5-bis(difluoromethyl)phenyl]-3-chloropropan-1-one
CID 118813258
3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 166641421
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-2-bromopropan-1-one
CID 118854792
3-chloro-1-[3-hydroxy-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134626110
2-bromo-1-[3-(chloromethyl)-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134618785
1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 118809764

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one?
The IUPAC name of 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one (CID 118804095) is 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one?
The canonical SMILES for 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one is O=C(CCCl)c1cc(SC(F)(F)F)cc(SC(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one?
The InChIKey is ZLZHNJQXIDGPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF6OS2/c12-2-1-9(19)6-3-7(20-10(13,14)15)5-8(4-6)21-11(16,17)18/h3-5H,1-2H2.
What are the key properties of 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one?
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one has a molecular weight of 368.75 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one is sourced from PubChem (CID 118804095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).