2,2-diethyl-3-(3-fluoro-4-methylsulfanylphenyl)cyclobutan-1-one

C15H19FOS — CID 81415460

IUPAC2,2-diethyl-3-(3-fluoro-4-methylsulfanylphenyl)cyclobutan-1-one
SMILESCCC1(CC)C(=O)CC1c1ccc(SC)c(F)c1
InChIInChI=1S/C15H19FOS/c1-4-15(5-2)11(9-14(15)17)10-6-7-13(18-3)12(16)8-10/h6-8,11H,4-5,9H2,1-3H3
InChIKeyQPRSCTSNGLYLHM-UHFFFAOYSA-N
MW266.38 g/mol
LogP4.41
Rot. Bonds4

About 2,2-diethyl-3-(3-fluoro-4-methylsulfanylphenyl)cyclobutan-1-one

2,2-diethyl-3-(3-fluoro-4-methylsulfanylphenyl)cyclobutan-1-one (PubChem CID 81415460) has the molecular formula C15H19FOS and a molecular weight of 266.38 g/mol. Its IUPAC name is 2,2-diethyl-3-(3-fluoro-4-methylsulfanylphenyl)cyclobutan-1-one.

Molecular Properties

Compound Name2,2-diethyl-3-(3-fluoro-4-methylsulfanylphenyl)cyclobutan-1-one
PubChem CID81415460
Molecular FormulaC15H19FOS
Molecular Weight266.38 g/mol
Exact Mass266.11
IUPAC Name2,2-diethyl-3-(3-fluoro-4-methylsulfanylphenyl)cyclobutan-1-one
SMILESCCC1(CC)C(=O)CC1c1ccc(SC)c(F)c1
InChIInChI=1S/C15H19FOS/c1-4-15(5-2)11(9-14(15)17)10-6-7-13(18-3)12(16)8-10/h6-8,11H,4-5,9H2,1-3H3
InChIKeyQPRSCTSNGLYLHM-UHFFFAOYSA-N
XLogP4.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-3-(3-fluoro-4-methylsulfanylphenyl)cyclobutan-1-one?
The IUPAC name of 2,2-diethyl-3-(3-fluoro-4-methylsulfanylphenyl)cyclobutan-1-one (CID 81415460) is 2,2-diethyl-3-(3-fluoro-4-methylsulfanylphenyl)cyclobutan-1-one.
What is the SMILES notation for 2,2-diethyl-3-(3-fluoro-4-methylsulfanylphenyl)cyclobutan-1-one?
The canonical SMILES for 2,2-diethyl-3-(3-fluoro-4-methylsulfanylphenyl)cyclobutan-1-one is CCC1(CC)C(=O)CC1c1ccc(SC)c(F)c1.
What is the InChIKey of 2,2-diethyl-3-(3-fluoro-4-methylsulfanylphenyl)cyclobutan-1-one?
The InChIKey is QPRSCTSNGLYLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FOS/c1-4-15(5-2)11(9-14(15)17)10-6-7-13(18-3)12(16)8-10/h6-8,11H,4-5,9H2,1-3H3.
What are the key properties of 2,2-diethyl-3-(3-fluoro-4-methylsulfanylphenyl)cyclobutan-1-one?
2,2-diethyl-3-(3-fluoro-4-methylsulfanylphenyl)cyclobutan-1-one has a molecular weight of 266.38 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-3-(3-fluoro-4-methylsulfanylphenyl)cyclobutan-1-one is sourced from PubChem (CID 81415460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).