2,2-dichloro-1-[4-(trifluoromethylsulfanyl)phenyl]ethanone

C9H5Cl2F3OS — CID 138977382

IUPAC2,2-dichloro-1-[4-(trifluoromethylsulfanyl)phenyl]ethanone
SMILESO=C(c1ccc(SC(F)(F)F)cc1)C(Cl)Cl
InChIInChI=1S/C9H5Cl2F3OS/c10-8(11)7(15)5-1-3-6(4-2-5)16-9(12,13)14/h1-4,8H
InChIKeyDHBWNZMXVUTMTA-UHFFFAOYSA-N
MW289.11 g/mol
LogP4.28
Rot. Bonds3

About 2,2-dichloro-1-[4-(trifluoromethylsulfanyl)phenyl]ethanone

2,2-dichloro-1-[4-(trifluoromethylsulfanyl)phenyl]ethanone (PubChem CID 138977382) has the molecular formula C9H5Cl2F3OS and a molecular weight of 289.11 g/mol. Its IUPAC name is 2,2-dichloro-1-[4-(trifluoromethylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-[4-(trifluoromethylsulfanyl)phenyl]ethanone
PubChem CID138977382
Molecular FormulaC9H5Cl2F3OS
Molecular Weight289.11 g/mol
Exact Mass287.94
IUPAC Name2,2-dichloro-1-[4-(trifluoromethylsulfanyl)phenyl]ethanone
SMILESO=C(c1ccc(SC(F)(F)F)cc1)C(Cl)Cl
InChIInChI=1S/C9H5Cl2F3OS/c10-8(11)7(15)5-1-3-6(4-2-5)16-9(12,13)14/h1-4,8H
InChIKeyDHBWNZMXVUTMTA-UHFFFAOYSA-N
XLogP4.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.11
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-[4-(trifluoromethylsulfanyl)phenyl]ethanone?
The IUPAC name of 2,2-dichloro-1-[4-(trifluoromethylsulfanyl)phenyl]ethanone (CID 138977382) is 2,2-dichloro-1-[4-(trifluoromethylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 2,2-dichloro-1-[4-(trifluoromethylsulfanyl)phenyl]ethanone?
The canonical SMILES for 2,2-dichloro-1-[4-(trifluoromethylsulfanyl)phenyl]ethanone is O=C(c1ccc(SC(F)(F)F)cc1)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-[4-(trifluoromethylsulfanyl)phenyl]ethanone?
The InChIKey is DHBWNZMXVUTMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F3OS/c10-8(11)7(15)5-1-3-6(4-2-5)16-9(12,13)14/h1-4,8H.
What are the key properties of 2,2-dichloro-1-[4-(trifluoromethylsulfanyl)phenyl]ethanone?
2,2-dichloro-1-[4-(trifluoromethylsulfanyl)phenyl]ethanone has a molecular weight of 289.11 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-[4-(trifluoromethylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 138977382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).