2-chloro-1-[4-sulfanyl-3-(trifluoromethoxy)phenyl]ethanone

C9H6ClF3O2S — CID 170999427

IUPAC2-chloro-1-[4-sulfanyl-3-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CCl)c1ccc(S)c(OC(F)(F)F)c1
InChIInChI=1S/C9H6ClF3O2S/c10-4-6(14)5-1-2-8(16)7(3-5)15-9(11,12)13/h1-3,16H,4H2
InChIKeyQMCRRGFSRCKLPB-UHFFFAOYSA-N
MW270.66 g/mol
LogP3.30
Rot. Bonds3

About 2-chloro-1-[4-sulfanyl-3-(trifluoromethoxy)phenyl]ethanone

2-chloro-1-[4-sulfanyl-3-(trifluoromethoxy)phenyl]ethanone (PubChem CID 170999427) has the molecular formula C9H6ClF3O2S and a molecular weight of 270.66 g/mol. Its IUPAC name is 2-chloro-1-[4-sulfanyl-3-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-sulfanyl-3-(trifluoromethoxy)phenyl]ethanone
PubChem CID170999427
Molecular FormulaC9H6ClF3O2S
Molecular Weight270.66 g/mol
Exact Mass269.97
IUPAC Name2-chloro-1-[4-sulfanyl-3-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CCl)c1ccc(S)c(OC(F)(F)F)c1
InChIInChI=1S/C9H6ClF3O2S/c10-4-6(14)5-1-2-8(16)7(3-5)15-9(11,12)13/h1-3,16H,4H2
InChIKeyQMCRRGFSRCKLPB-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.66
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998251
1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone
CID 22137994
2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 133059973
2-bromo-1-[4-fluoro-3-(trifluoromethoxy)phenyl]ethanone
CID 98041667
1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone
CID 170997638
1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone
CID 82263853
2-bromo-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998241
2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998080
4-(2-bromoacetyl)-2-(trifluoromethoxy)benzonitrile
CID 171028569
2-chloro-1-[5-(difluoromethyl)-2-(trifluoromethoxy)phenyl]ethanone
CID 170998989
1-[4-methylsulfanyl-3-(trifluoromethoxy)phenyl]propan-1-one
CID 166640870
4-sulfanyl-3-(trifluoromethoxy)benzenesulfonamide
CID 170999351

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-sulfanyl-3-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-chloro-1-[4-sulfanyl-3-(trifluoromethoxy)phenyl]ethanone (CID 170999427) is 2-chloro-1-[4-sulfanyl-3-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-sulfanyl-3-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-chloro-1-[4-sulfanyl-3-(trifluoromethoxy)phenyl]ethanone is O=C(CCl)c1ccc(S)c(OC(F)(F)F)c1.
What is the InChIKey of 2-chloro-1-[4-sulfanyl-3-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is QMCRRGFSRCKLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O2S/c10-4-6(14)5-1-2-8(16)7(3-5)15-9(11,12)13/h1-3,16H,4H2.
What are the key properties of 2-chloro-1-[4-sulfanyl-3-(trifluoromethoxy)phenyl]ethanone?
2-chloro-1-[4-sulfanyl-3-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 270.66 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-sulfanyl-3-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 170999427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).