3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butan-2-one

C8H13F3OS — CID 149114843

IUPAC3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butan-2-one
SMILESCC(=O)C(C)(C)SCCC(F)(F)F
InChIInChI=1S/C8H13F3OS/c1-6(12)7(2,3)13-5-4-8(9,10)11/h4-5H2,1-3H3
InChIKeyQYEBFZMJPLBCPJ-UHFFFAOYSA-N
MW214.25 g/mol
LogP3.04
Rot. Bonds4

About 3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butan-2-one

3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butan-2-one (PubChem CID 149114843) has the molecular formula C8H13F3OS and a molecular weight of 214.25 g/mol. Its IUPAC name is 3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butan-2-one.

Molecular Properties

Compound Name3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butan-2-one
PubChem CID149114843
Molecular FormulaC8H13F3OS
Molecular Weight214.25 g/mol
Exact Mass214.06
IUPAC Name3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butan-2-one
SMILESCC(=O)C(C)(C)SCCC(F)(F)F
InChIInChI=1S/C8H13F3OS/c1-6(12)7(2,3)13-5-4-8(9,10)11/h4-5H2,1-3H3
InChIKeyQYEBFZMJPLBCPJ-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-aminopropylsulfanyl)-3-methylbutan-2-one
CID 118884330
(2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid
CID 106443087
2-(6,6,6-trifluorohexylsulfanyl)propan-2-yl acetate
CID 174721881
1-(3,3,3-trifluoropropylsulfanyl)ethyl acetate
CID 174722104
1-(3,3,3-trifluoropropylsulfanyl)propyl acetate
CID 174648385
3-fluoro-3-methylhexan-2-one
CID 157210993
2-(3,3,3-trifluoropropylsulfanyl)propanoyl chloride
CID 119083017
3,3,3-trifluoropropyl carbamate
CID 3768992
guanidine;1,1,1-trifluoropropan-2-one
CID 161240070
[2,3-dimethyl-6-(4,4,4-trifluorobutoxy)hexan-3-yl] acetate
CID 123273899
2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate
CID 174721857
2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid
CID 116616869

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butan-2-one?
The IUPAC name of 3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butan-2-one (CID 149114843) is 3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butan-2-one.
What is the SMILES notation for 3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butan-2-one?
The canonical SMILES for 3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butan-2-one is CC(=O)C(C)(C)SCCC(F)(F)F.
What is the InChIKey of 3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butan-2-one?
The InChIKey is QYEBFZMJPLBCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3OS/c1-6(12)7(2,3)13-5-4-8(9,10)11/h4-5H2,1-3H3.
What are the key properties of 3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butan-2-one?
3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butan-2-one has a molecular weight of 214.25 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butan-2-one is sourced from PubChem (CID 149114843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).