1-(2-fluoro-3-methylphenyl)-3-methylsulfanylpropan-1-one

C11H13FOS — CID 81478035

IUPAC1-(2-fluoro-3-methylphenyl)-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)c1cccc(C)c1F
InChIInChI=1S/C11H13FOS/c1-8-4-3-5-9(11(8)12)10(13)6-7-14-2/h3-5H,6-7H2,1-2H3
InChIKeyFUKKDKRXXOQBNF-UHFFFAOYSA-N
MW212.29 g/mol
LogP3.07
Rot. Bonds4

About 1-(2-fluoro-3-methylphenyl)-3-methylsulfanylpropan-1-one

1-(2-fluoro-3-methylphenyl)-3-methylsulfanylpropan-1-one (PubChem CID 81478035) has the molecular formula C11H13FOS and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-(2-fluoro-3-methylphenyl)-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(2-fluoro-3-methylphenyl)-3-methylsulfanylpropan-1-one
PubChem CID81478035
Molecular FormulaC11H13FOS
Molecular Weight212.29 g/mol
Exact Mass212.07
IUPAC Name1-(2-fluoro-3-methylphenyl)-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)c1cccc(C)c1F
InChIInChI=1S/C11H13FOS/c1-8-4-3-5-9(11(8)12)10(13)6-7-14-2/h3-5H,6-7H2,1-2H3
InChIKeyFUKKDKRXXOQBNF-UHFFFAOYSA-N
XLogP3.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethylsulfonyl-1-(2-fluoro-3-methylphenyl)butan-1-one
CID 114974623
ethane;2-fluoro-3-methylbenzoic acid
CID 145191844
methyl 2-(3-methylsulfanylpropanoyl)benzoate
CID 146010985
1-(2-chloro-5-fluorophenyl)-3-methylsulfanylpropan-1-one
CID 105396768
1-(2-methylphenyl)-2-methylsulfanylethanone
CID 14815227
N,N-diethyl-2-fluoro-3-methylbenzamide
CID 80718588
2-[2-(3-chloropropanoyl)-6-methylphenyl]acetic acid
CID 118802856
3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one
CID 131280613
2-(4-chloro-3-fluorophenyl)-1-(2-fluoro-3-methylphenyl)ethanone
CID 114012654
3-ethyl-1-(2-fluoro-3-methylphenyl)heptan-1-one
CID 114963769
ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate
CID 134642030
3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one
CID 134658322

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-3-methylphenyl)-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-(2-fluoro-3-methylphenyl)-3-methylsulfanylpropan-1-one (CID 81478035) is 1-(2-fluoro-3-methylphenyl)-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-(2-fluoro-3-methylphenyl)-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-(2-fluoro-3-methylphenyl)-3-methylsulfanylpropan-1-one is CSCCC(=O)c1cccc(C)c1F.
What is the InChIKey of 1-(2-fluoro-3-methylphenyl)-3-methylsulfanylpropan-1-one?
The InChIKey is FUKKDKRXXOQBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FOS/c1-8-4-3-5-9(11(8)12)10(13)6-7-14-2/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-(2-fluoro-3-methylphenyl)-3-methylsulfanylpropan-1-one?
1-(2-fluoro-3-methylphenyl)-3-methylsulfanylpropan-1-one has a molecular weight of 212.29 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-3-methylphenyl)-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 81478035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).