2-butan-2-ylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone

C13H17FO2S — CID 43412504

IUPAC2-butan-2-ylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone
SMILESCCC(C)SCC(=O)c1cc(F)ccc1OC
InChIInChI=1S/C13H17FO2S/c1-4-9(2)17-8-12(15)11-7-10(14)5-6-13(11)16-3/h5-7,9H,4,8H2,1-3H3
InChIKeyRKEBGUAMQNSYSN-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.55
Rot. Bonds6

About 2-butan-2-ylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone

2-butan-2-ylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone (PubChem CID 43412504) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone
PubChem CID43412504
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Name2-butan-2-ylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone
SMILESCCC(C)SCC(=O)c1cc(F)ccc1OC
InChIInChI=1S/C13H17FO2S/c1-4-9(2)17-8-12(15)11-7-10(14)5-6-13(11)16-3/h5-7,9H,4,8H2,1-3H3
InChIKeyRKEBGUAMQNSYSN-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone
CID 43412521
2-butan-2-ylsulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43220186
2-(2,4-difluorophenyl)sulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 43224824
1-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-one
CID 43161544
1-(5-fluoro-2-methoxyphenyl)hexan-1-one
CID 43161521
1-(5-fluoro-2-methoxyphenyl)-2-(4-methylphenyl)sulfanylethanone
CID 43426355
2-amino-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 79002350
2-ethoxy-1-(5-fluoro-2-methoxyphenyl)butan-1-one
CID 116707692
N-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-2-methylpropanamide
CID 94270193
1-(5-fluoro-2-methoxyphenyl)-2-[propan-2-yl(propyl)amino]ethanone
CID 43795412
methyl 2-(5-fluoro-2-methoxybenzoyl)butanoate
CID 116923588
1-(5-fluoro-2-methoxyphenyl)-2-[2-hydroxypropyl(methyl)amino]ethanone
CID 62334675

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone?
The IUPAC name of 2-butan-2-ylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone (CID 43412504) is 2-butan-2-ylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-butan-2-ylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone?
The canonical SMILES for 2-butan-2-ylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone is CCC(C)SCC(=O)c1cc(F)ccc1OC.
What is the InChIKey of 2-butan-2-ylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone?
The InChIKey is RKEBGUAMQNSYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-4-9(2)17-8-12(15)11-7-10(14)5-6-13(11)16-3/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 2-butan-2-ylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone?
2-butan-2-ylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone has a molecular weight of 256.34 g/mol, XLogP of 3.55, 6 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-2-methoxyphenyl)ethanone is sourced from PubChem (CID 43412504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).