(4-methylsulfanylphenyl)-(2,3,4-trifluorophenyl)methanone

C14H9F3OS — CID 112694186

IUPAC(4-methylsulfanylphenyl)-(2,3,4-trifluorophenyl)methanone
SMILESCSc1ccc(C(=O)c2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C14H9F3OS/c1-19-9-4-2-8(3-5-9)14(18)10-6-7-11(15)13(17)12(10)16/h2-7H,1H3
InChIKeyUKUREWFQGYNPDW-UHFFFAOYSA-N
MW282.29 g/mol
LogP4.06
Rot. Bonds3

About (4-methylsulfanylphenyl)-(2,3,4-trifluorophenyl)methanone

(4-methylsulfanylphenyl)-(2,3,4-trifluorophenyl)methanone (PubChem CID 112694186) has the molecular formula C14H9F3OS and a molecular weight of 282.29 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)-(2,3,4-trifluorophenyl)methanone
PubChem CID112694186
Molecular FormulaC14H9F3OS
Molecular Weight282.29 g/mol
Exact Mass282.03
IUPAC Name(4-methylsulfanylphenyl)-(2,3,4-trifluorophenyl)methanone
SMILESCSc1ccc(C(=O)c2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C14H9F3OS/c1-19-9-4-2-8(3-5-9)14(18)10-6-7-11(15)13(17)12(10)16/h2-7H,1H3
InChIKeyUKUREWFQGYNPDW-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2,3-difluorophenyl)-(4-methylsulfanylphenyl)methanone
CID 114973538
(4-chlorophenyl)-(2,3,4-trifluorophenyl)methanone
CID 62964094
(4-bromophenyl)-(2,3,4-trifluorophenyl)methanone
CID 62963924
(4-methylsulfanylphenyl)-(2,4,5-trifluorophenyl)methanone
CID 103693773
(4-propan-2-yloxyphenyl)-(2,3,4-trifluorophenyl)methanone
CID 79757463
(2-fluoro-4-methoxyphenyl)-(4-methylsulfanylphenyl)methanone
CID 79215178
(1-methylpyridin-1-ium-4-yl)-(4-methylsulfanylphenyl)methanone tetrafluoroborate
CID 10925578
(3,4-dimethoxyphenyl)-(2,3,4-trifluorophenyl)methanone
CID 62963923
(4-cyclobutylphenyl)-(2,3,4-trifluorophenyl)methanone
CID 115807772
[4-fluoro-3-(trifluoromethyl)phenyl]-(4-methylsulfanylphenyl)methanone
CID 107288415
(2,3,4,5,6-pentafluorophenyl)-(2,3,4-trifluorophenyl)methanone
CID 141431746
(3,5-difluorophenyl)-(4-methylsulfanylphenyl)methanone
CID 2758307

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of (4-methylsulfanylphenyl)-(2,3,4-trifluorophenyl)methanone (CID 112694186) is (4-methylsulfanylphenyl)-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for (4-methylsulfanylphenyl)-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for (4-methylsulfanylphenyl)-(2,3,4-trifluorophenyl)methanone is CSc1ccc(C(=O)c2ccc(F)c(F)c2F)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)-(2,3,4-trifluorophenyl)methanone?
The InChIKey is UKUREWFQGYNPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3OS/c1-19-9-4-2-8(3-5-9)14(18)10-6-7-11(15)13(17)12(10)16/h2-7H,1H3.
What are the key properties of (4-methylsulfanylphenyl)-(2,3,4-trifluorophenyl)methanone?
(4-methylsulfanylphenyl)-(2,3,4-trifluorophenyl)methanone has a molecular weight of 282.29 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 112694186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).