1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)-2-(trifluoromethyl)prop-2-en-1-one

C12H10F4OS2 — CID 163213333

IUPAC1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESCSC(SC)=C(C(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C12H10F4OS2/c1-18-11(19-2)9(12(14,15)16)10(17)7-3-5-8(13)6-4-7/h3-6H,1-2H3
InChIKeyLKNOBMXXVUQSCD-UHFFFAOYSA-N
MW310.34 g/mol
LogP4.51
Rot. Bonds4

About 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)-2-(trifluoromethyl)prop-2-en-1-one

1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 163213333) has the molecular formula C12H10F4OS2 and a molecular weight of 310.34 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)-2-(trifluoromethyl)prop-2-en-1-one
PubChem CID163213333
Molecular FormulaC12H10F4OS2
Molecular Weight310.34 g/mol
Exact Mass310.01
IUPAC Name1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESCSC(SC)=C(C(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C12H10F4OS2/c1-18-11(19-2)9(12(14,15)16)10(17)7-3-5-8(13)6-4-7/h3-6H,1-2H3
InChIKeyLKNOBMXXVUQSCD-UHFFFAOYSA-N
XLogP4.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-2-oxoacetyl chloride
CID 20638620
chloromethane;4-fluorobenzamide
CID 158476805
1-(4-methylphenyl)-3,3-diphenyl-2-(trifluoromethyl)prop-2-en-1-one
CID 71363336
2-ethylsulfanyl-2,2-difluoro-1-(4-fluorophenyl)ethanone
CID 10220288
1-[4-[1,1,1,3,3,3-hexafluoro-2-(4-fluorophenyl)propan-2-yl]phenyl]ethanone
CID 21200809
4,4,4-trifluoro-2-(4-fluorophenyl)-1-(4-methylsulfanylphenyl)butane-1,3-dione
CID 19356032
1-(4-fluorophenyl)ethanone;methanol
CID 160697688
2-chloro-1-(4-fluorophenyl)butan-1-one
CID 15459067
2-bromo-1-(4-fluorophenyl)-2-methylpropan-1-one
CID 13113175
2,4,4,4-tetrafluoro-1-(4-fluorophenyl)-3,3-dihydroxybutan-1-one
CID 102198852
(4-fluorophenyl)-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 3021172
1-fluoro-4-[3,3,3-trifluoro-1-(4-fluorophenyl)-2-(trifluoromethyl)prop-1-enyl]benzene
CID 132603934

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)-2-(trifluoromethyl)prop-2-en-1-one?
The IUPAC name of 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)-2-(trifluoromethyl)prop-2-en-1-one (CID 163213333) is 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)-2-(trifluoromethyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)-2-(trifluoromethyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)-2-(trifluoromethyl)prop-2-en-1-one is CSC(SC)=C(C(=O)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)-2-(trifluoromethyl)prop-2-en-1-one?
The InChIKey is LKNOBMXXVUQSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4OS2/c1-18-11(19-2)9(12(14,15)16)10(17)7-3-5-8(13)6-4-7/h3-6H,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)-2-(trifluoromethyl)prop-2-en-1-one?
1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 310.34 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 163213333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).