1-(5-fluoro-2-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one

C13H17FOS — CID 105373242

IUPAC1-(5-fluoro-2-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one
SMILESCc1ccc(F)cc1CC(=O)CSC(C)C
InChIInChI=1S/C13H17FOS/c1-9(2)16-8-13(15)7-11-6-12(14)5-4-10(11)3/h4-6,9H,7-8H2,1-3H3
InChIKeyNTDIKCYQKONEIZ-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.39
Rot. Bonds5

About 1-(5-fluoro-2-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one

1-(5-fluoro-2-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one (PubChem CID 105373242) has the molecular formula C13H17FOS and a molecular weight of 240.34 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one
PubChem CID105373242
Molecular FormulaC13H17FOS
Molecular Weight240.34 g/mol
Exact Mass240.10
IUPAC Name1-(5-fluoro-2-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one
SMILESCc1ccc(F)cc1CC(=O)CSC(C)C
InChIInChI=1S/C13H17FOS/c1-9(2)16-8-13(15)7-11-6-12(14)5-4-10(11)3/h4-6,9H,7-8H2,1-3H3
InChIKeyNTDIKCYQKONEIZ-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-one
CID 65134795
1-(5-fluoro-2-methylphenyl)-3-(propan-2-ylamino)propan-2-one
CID 105376529
1-(4-fluoro-2-methylphenyl)-2-propan-2-ylsulfanylethanone
CID 65134273
4-(ethylamino)-1-(5-fluoro-2-methylphenyl)pentan-2-one
CID 105376567
1-(5-fluoro-2-methylphenyl)-5-hydroxypentan-2-one
CID 106677668
1-(5-fluoro-2-methylphenyl)-3-(methylamino)butan-2-one
CID 105376561
1-(5-fluoro-2-methylphenyl)-5-(methylamino)pentan-2-one
CID 105376531
4-(ethylamino)-1-(5-fluoro-2-methylphenyl)butan-2-one
CID 105376564
1-(2,6-dichlorophenyl)-3-(5-fluoro-2-methylphenyl)propan-2-one
CID 105373192
1-(5-fluoro-2-methylphenyl)but-3-en-2-one
CID 103453632
1-(5-fluoro-2-methylphenyl)-3-[1-(methylamino)cyclohexyl]propan-2-one
CID 105376593
1-cyclohexyl-3-(5-fluoro-2-methylphenyl)propan-2-one
CID 105376845

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one (CID 105373242) is 1-(5-fluoro-2-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one is Cc1ccc(F)cc1CC(=O)CSC(C)C.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one?
The InChIKey is NTDIKCYQKONEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FOS/c1-9(2)16-8-13(15)7-11-6-12(14)5-4-10(11)3/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 1-(5-fluoro-2-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one?
1-(5-fluoro-2-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one has a molecular weight of 240.34 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one is sourced from PubChem (CID 105373242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).