3-(3-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one

C9H6ClF3OS — CID 66465192

IUPAC3-(3-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
SMILESO=C(CSc1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H6ClF3OS/c10-6-2-1-3-7(4-6)15-5-8(14)9(11,12)13/h1-4H,5H2
InChIKeyYLHAMOPTRQBQMY-UHFFFAOYSA-N
MW254.66 g/mol
LogP3.56
Rot. Bonds3

About 3-(3-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one

3-(3-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one (PubChem CID 66465192) has the molecular formula C9H6ClF3OS and a molecular weight of 254.66 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
PubChem CID66465192
Molecular FormulaC9H6ClF3OS
Molecular Weight254.66 g/mol
Exact Mass253.98
IUPAC Name3-(3-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
SMILESO=C(CSc1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H6ClF3OS/c10-6-2-1-3-7(4-6)15-5-8(14)9(11,12)13/h1-4H,5H2
InChIKeyYLHAMOPTRQBQMY-UHFFFAOYSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.66
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,1-Trifluoro-3-(phenylsulfanyl)propan-2-one
CID 13537623
1-[(4-Chlorophenyl)sulfanyl]propan-2-one
CID 321746
3-(3,4-Dichlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
CID 185198
3-[(2,6-Dichlorophenyl)sulfanyl]-1,1,1-trifluoropropan-2-one
CID 71335454
3-(2,5-Dichlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
CID 76320272
3-(4-Chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
CID 14064748
3-(2-Chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
CID 60723047
S-(4-chlorophenyl) 2,2,2-trifluoroethanethioate
CID 10490259
2-(3-Chlorophenylthio)acetic acid
CID 4737559
2-Butanone, 4-[(4-chlorophenyl)thio]-
CID 11229645
1-(4-Chlorophenyl)sulfanyl-1-fluoro-3,3-dimethylbutan-2-one
CID 12007560
tert-Butyl[difluoro(4-chlorophenylthio)methyl] ketone
CID 12007561

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-(3-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one (CID 66465192) is 3-(3-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-(3-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-(3-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one is O=C(CSc1cccc(Cl)c1)C(F)(F)F.
What is the InChIKey of 3-(3-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
The InChIKey is YLHAMOPTRQBQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3OS/c10-6-2-1-3-7(4-6)15-5-8(14)9(11,12)13/h1-4H,5H2.
What are the key properties of 3-(3-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
3-(3-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one has a molecular weight of 254.66 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 66465192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).