3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one

C9H6ClF3OS — CID 14064748

IUPAC3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
SMILESO=C(CSc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C9H6ClF3OS/c10-6-1-3-7(4-2-6)15-5-8(14)9(11,12)13/h1-4H,5H2
InChIKeyUBJKRXMGRUMFHF-UHFFFAOYSA-N
MW254.66 g/mol
LogP3.56
Rot. Bonds3

About 3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one

3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one (PubChem CID 14064748) has the molecular formula C9H6ClF3OS and a molecular weight of 254.66 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
PubChem CID14064748
Molecular FormulaC9H6ClF3OS
Molecular Weight254.66 g/mol
Exact Mass253.98
IUPAC Name3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
SMILESO=C(CSc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C9H6ClF3OS/c10-6-1-3-7(4-2-6)15-5-8(14)9(11,12)13/h1-4H,5H2
InChIKeyUBJKRXMGRUMFHF-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

2-((4-Chlorophenyl)sulfanyl)acetic acid
CID 55471
1,1,1-Trifluoro-3-(phenylsulfanyl)propan-2-one
CID 13537623
4-Chlorophenylsulfonylacetone
CID 521269
2-Propanone, 1,3-bis((4-chlorophenyl)thio)-
CID 3044751
4-Chlorophenyl 2-chloro-1,1,2-trifluoroethyl sulfide
CID 296340
1-[(4-Chlorophenyl)sulfanyl]propan-2-one
CID 321746
3-(3,4-Dichlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
CID 185198
3-(3-Chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one
CID 66465192
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)thio]pentane-2,4-dione
CID 722646
1-Chloro-4-[(difluoromethyl)sulfanyl]benzene
CID 13405096

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one (CID 14064748) is 3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one is O=C(CSc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
The InChIKey is UBJKRXMGRUMFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3OS/c10-6-1-3-7(4-2-6)15-5-8(14)9(11,12)13/h1-4H,5H2.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one?
3-(4-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-(4-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 14064748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).