2-butan-2-ylsulfanyl-1-(5-fluoro-3-pyridinyl)ethanone

C11H14FNOS — CID 65136460

IUPAC2-butan-2-ylsulfanyl-1-(5-fluoro-3-pyridinyl)ethanone
SMILESCCC(C)SCC(=O)c1cncc(F)c1
InChIInChI=1S/C11H14FNOS/c1-3-8(2)15-7-11(14)9-4-10(12)6-13-5-9/h4-6,8H,3,7H2,1-2H3
InChIKeyIBOYZVMSDLIYCI-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.94
Rot. Bonds5

About 2-butan-2-ylsulfanyl-1-(5-fluoro-3-pyridinyl)ethanone

2-butan-2-ylsulfanyl-1-(5-fluoro-3-pyridinyl)ethanone (PubChem CID 65136460) has the molecular formula C11H14FNOS and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-1-(5-fluoro-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-1-(5-fluoro-3-pyridinyl)ethanone
PubChem CID65136460
Molecular FormulaC11H14FNOS
Molecular Weight227.30 g/mol
Exact Mass227.08
IUPAC Name2-butan-2-ylsulfanyl-1-(5-fluoro-3-pyridinyl)ethanone
SMILESCCC(C)SCC(=O)c1cncc(F)c1
InChIInChI=1S/C11H14FNOS/c1-3-8(2)15-7-11(14)9-4-10(12)6-13-5-9/h4-6,8H,3,7H2,1-2H3
InChIKeyIBOYZVMSDLIYCI-UHFFFAOYSA-N
XLogP2.94
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-(5-fluoro-3-pyridinyl)pentan-1-one
CID 105125350
2-ethyl-1-(5-fluoro-3-pyridinyl)butan-1-one
CID 114963530
1-(5-fluoro-3-pyridinyl)undecan-1-one
CID 105091475
N-butan-2-yl-5-fluoropyridine-3-carboxamide
CID 115694418
2-chloro-1-(5-fluoro-3-pyridinyl)ethanone
CID 104786801
2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone
CID 43412521
2-(2-chlorophenyl)sulfanyl-1-(5-fluoro-3-pyridinyl)ethanone
CID 66142157
2-butan-2-ylsulfanyl-1-(4-iodophenyl)ethanone
CID 43218779
1-(5-fluoro-3-pyridinyl)-3-methylbut-3-en-1-one
CID 105112516
2-butan-2-ylsulfanyl-1-(5-fluoro-3-pyridinyl)ethanamine
CID 65136425
2-[butan-2-yl-(5-fluoropyridine-3-carbonyl)amino]acetic acid
CID 115755678
5-fluoro-N-(1-hydroxypropan-2-yl)-N-methylpyridine-3-carboxamide
CID 115869418

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-1-(5-fluoro-3-pyridinyl)ethanone?
The IUPAC name of 2-butan-2-ylsulfanyl-1-(5-fluoro-3-pyridinyl)ethanone (CID 65136460) is 2-butan-2-ylsulfanyl-1-(5-fluoro-3-pyridinyl)ethanone.
What is the SMILES notation for 2-butan-2-ylsulfanyl-1-(5-fluoro-3-pyridinyl)ethanone?
The canonical SMILES for 2-butan-2-ylsulfanyl-1-(5-fluoro-3-pyridinyl)ethanone is CCC(C)SCC(=O)c1cncc(F)c1.
What is the InChIKey of 2-butan-2-ylsulfanyl-1-(5-fluoro-3-pyridinyl)ethanone?
The InChIKey is IBOYZVMSDLIYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNOS/c1-3-8(2)15-7-11(14)9-4-10(12)6-13-5-9/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 2-butan-2-ylsulfanyl-1-(5-fluoro-3-pyridinyl)ethanone?
2-butan-2-ylsulfanyl-1-(5-fluoro-3-pyridinyl)ethanone has a molecular weight of 227.30 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-1-(5-fluoro-3-pyridinyl)ethanone is sourced from PubChem (CID 65136460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).