2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone

C12H14F2OS — CID 43412521

IUPAC2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone
SMILESCCC(C)SCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C12H14F2OS/c1-3-8(2)16-7-12(15)10-6-9(13)4-5-11(10)14/h4-6,8H,3,7H2,1-2H3
InChIKeyHAMCLEWOFZXHRU-UHFFFAOYSA-N
MW244.31 g/mol
LogP3.68
Rot. Bonds5

About 2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone

2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone (PubChem CID 43412521) has the molecular formula C12H14F2OS and a molecular weight of 244.31 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone
PubChem CID43412521
Molecular FormulaC12H14F2OS
Molecular Weight244.31 g/mol
Exact Mass244.07
IUPAC Name2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone
SMILESCCC(C)SCC(=O)c1cc(F)ccc1F
InChIInChI=1S/C12H14F2OS/c1-3-8(2)16-7-12(15)10-6-9(13)4-5-11(10)14/h4-6,8H,3,7H2,1-2H3
InChIKeyHAMCLEWOFZXHRU-UHFFFAOYSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-butan-2-ylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 43412504
1-(2,5-difluorophenyl)-2-(2-methylbutylsulfanyl)ethanone
CID 107752657
1-(2,5-difluorophenyl)dodecan-1-one
CID 65448171
2-butan-2-ylsulfanyl-5-fluorobenzoic acid
CID 63674866
1-(4-fluoro-2-methylphenyl)-2-propan-2-ylsulfanylethanone
CID 65134273
1-butan-2-ylsulfanyl-3-(4-fluorophenyl)propan-2-one
CID 43802024
2-butan-2-ylsulfanyl-1-(5-fluoro-3-pyridinyl)ethanone
CID 65136460
2-butan-2-ylsulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43220186
1-(2,5-difluorophenyl)-3-ethyl-2-hydroxypentan-1-one
CID 103458391
2-butan-2-ylsulfanyl-1-(2-propoxyphenyl)ethanone
CID 104659280
2-amino-1-(2,5-difluorophenyl)-4-methylpentan-1-one
CID 82048981
1-(2,5-difluorophenyl)-2-(3,5-dimethylphenyl)ethanone
CID 62802575

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone?
The IUPAC name of 2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone (CID 43412521) is 2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone.
What is the SMILES notation for 2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone?
The canonical SMILES for 2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone is CCC(C)SCC(=O)c1cc(F)ccc1F.
What is the InChIKey of 2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone?
The InChIKey is HAMCLEWOFZXHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2OS/c1-3-8(2)16-7-12(15)10-6-9(13)4-5-11(10)14/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone?
2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone has a molecular weight of 244.31 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone is sourced from PubChem (CID 43412521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).