1-(2,5-difluorophenyl)-2-(2-methylbutylsulfanyl)ethanone

C13H16F2OS — CID 107752657

IUPAC1-(2,5-difluorophenyl)-2-(2-methylbutylsulfanyl)ethanone
SMILESCCC(C)CSCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H16F2OS/c1-3-9(2)7-17-8-13(16)11-6-10(14)4-5-12(11)15/h4-6,9H,3,7-8H2,1-2H3
InChIKeyDQTNTJPZMOXLQR-UHFFFAOYSA-N
MW258.33 g/mol
LogP3.93
Rot. Bonds6

About 1-(2,5-difluorophenyl)-2-(2-methylbutylsulfanyl)ethanone

1-(2,5-difluorophenyl)-2-(2-methylbutylsulfanyl)ethanone (PubChem CID 107752657) has the molecular formula C13H16F2OS and a molecular weight of 258.33 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-2-(2-methylbutylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-2-(2-methylbutylsulfanyl)ethanone
PubChem CID107752657
Molecular FormulaC13H16F2OS
Molecular Weight258.33 g/mol
Exact Mass258.09
IUPAC Name1-(2,5-difluorophenyl)-2-(2-methylbutylsulfanyl)ethanone
SMILESCCC(C)CSCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H16F2OS/c1-3-9(2)7-17-8-13(16)11-6-10(14)4-5-12(11)15/h4-6,9H,3,7-8H2,1-2H3
InChIKeyDQTNTJPZMOXLQR-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone
CID 43412521
5-fluoro-2-(2-methylbutylsulfanylmethyl)benzoic acid
CID 107760822
1-[5-fluoro-2-(2-methylbutylsulfanyl)phenyl]ethanone
CID 107750480
1-(2-ethoxyphenyl)-2-(2-methylbutylsulfanyl)ethanone
CID 107752662
1-(3-chlorophenyl)-2-(2-methylbutylsulfanyl)ethanone
CID 107752683
1-(2,5-difluorophenyl)-3-methylbut-3-en-1-one
CID 79177351
1-(3,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
CID 66105388
1-(2,5-difluorophenyl)-3-ethyl-2-hydroxypentan-1-one
CID 103458391
2-(2-methylbutylsulfanyl)-1-(1-methylpyrrol-3-yl)ethanone
CID 103749727
1-(2,5-difluorophenyl)dodecan-1-one
CID 65448171
2-cyclopentylsulfanyl-1-(2,5-difluorophenyl)ethanone
CID 60645510
2-butan-2-ylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 43412504

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-2-(2-methylbutylsulfanyl)ethanone?
The IUPAC name of 1-(2,5-difluorophenyl)-2-(2-methylbutylsulfanyl)ethanone (CID 107752657) is 1-(2,5-difluorophenyl)-2-(2-methylbutylsulfanyl)ethanone.
What is the SMILES notation for 1-(2,5-difluorophenyl)-2-(2-methylbutylsulfanyl)ethanone?
The canonical SMILES for 1-(2,5-difluorophenyl)-2-(2-methylbutylsulfanyl)ethanone is CCC(C)CSCC(=O)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-2-(2-methylbutylsulfanyl)ethanone?
The InChIKey is DQTNTJPZMOXLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2OS/c1-3-9(2)7-17-8-13(16)11-6-10(14)4-5-12(11)15/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of 1-(2,5-difluorophenyl)-2-(2-methylbutylsulfanyl)ethanone?
1-(2,5-difluorophenyl)-2-(2-methylbutylsulfanyl)ethanone has a molecular weight of 258.33 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-2-(2-methylbutylsulfanyl)ethanone is sourced from PubChem (CID 107752657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).