1-[3-chloro-5-(trifluoromethylsulfanyl)phenyl]propan-1-one

C10H8ClF3OS — CID 166640865

IUPAC1-[3-chloro-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCCC(=O)c1cc(Cl)cc(SC(F)(F)F)c1
InChIInChI=1S/C10H8ClF3OS/c1-2-9(15)6-3-7(11)5-8(4-6)16-10(12,13)14/h3-5H,2H2,1H3
InChIKeyIWGDZXIKHYRPRA-UHFFFAOYSA-N
MW268.69 g/mol
LogP4.54
Rot. Bonds3

About 1-[3-chloro-5-(trifluoromethylsulfanyl)phenyl]propan-1-one

1-[3-chloro-5-(trifluoromethylsulfanyl)phenyl]propan-1-one (PubChem CID 166640865) has the molecular formula C10H8ClF3OS and a molecular weight of 268.69 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethylsulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
PubChem CID166640865
Molecular FormulaC10H8ClF3OS
Molecular Weight268.69 g/mol
Exact Mass267.99
IUPAC Name1-[3-chloro-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCCC(=O)c1cc(Cl)cc(SC(F)(F)F)c1
InChIInChI=1S/C10H8ClF3OS/c1-2-9(15)6-3-7(11)5-8(4-6)16-10(12,13)14/h3-5H,2H2,1H3
InChIKeyIWGDZXIKHYRPRA-UHFFFAOYSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.69
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 21325272
N-(2-amino-2-oxoethyl)-3-chloro-5-(trifluoromethylsulfanyl)benzamide
CID 155586677
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 118804095
1-(3-chloro-5-fluorophenyl)propan-1-one;ethane
CID 162236083
N-[(2R)-1-amino-1-oxopropan-2-yl]-3-chloro-5-(trifluoromethylsulfanyl)benzamide
CID 164930642
3-bromo-1-[3-methylsulfanyl-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134624712
2-amino-1-(3-chloro-5-methylsulfanylphenyl)ethanone
CID 84681474
1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640837
1-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640781
1-[4-bromo-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134615569
1-chloro-3-nitro-5-(trifluoromethylsulfanyl)benzene
CID 170899730
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641207

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The IUPAC name of 1-[3-chloro-5-(trifluoromethylsulfanyl)phenyl]propan-1-one (CID 166640865) is 1-[3-chloro-5-(trifluoromethylsulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethylsulfanyl)phenyl]propan-1-one is CCC(=O)c1cc(Cl)cc(SC(F)(F)F)c1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The InChIKey is IWGDZXIKHYRPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3OS/c1-2-9(15)6-3-7(11)5-8(4-6)16-10(12,13)14/h3-5H,2H2,1H3.
What are the key properties of 1-[3-chloro-5-(trifluoromethylsulfanyl)phenyl]propan-1-one?
1-[3-chloro-5-(trifluoromethylsulfanyl)phenyl]propan-1-one has a molecular weight of 268.69 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethylsulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 166640865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).