2-(trifluoromethylsulfanyl)butanoic acid

C5H7F3O2S — CID 105353365

IUPAC2-(trifluoromethylsulfanyl)butanoic acid
SMILESCCC(SC(F)(F)F)C(=O)O
InChIInChI=1S/C5H7F3O2S/c1-2-3(4(9)10)11-5(6,7)8/h3H,2H2,1H3,(H,9,10)
InChIKeyVVMXPCUPCDQDCQ-UHFFFAOYSA-N
MW188.17 g/mol
LogP2.10
Rot. Bonds3

About 2-(trifluoromethylsulfanyl)butanoic acid

2-(trifluoromethylsulfanyl)butanoic acid (PubChem CID 105353365) has the molecular formula C5H7F3O2S and a molecular weight of 188.17 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(trifluoromethylsulfanyl)butanoic acid
PubChem CID105353365
Molecular FormulaC5H7F3O2S
Molecular Weight188.17 g/mol
Exact Mass188.01
IUPAC Name2-(trifluoromethylsulfanyl)butanoic acid
SMILESCCC(SC(F)(F)F)C(=O)O
InChIInChI=1S/C5H7F3O2S/c1-2-3(4(9)10)11-5(6,7)8/h3H,2H2,1H3,(H,9,10)
InChIKeyVVMXPCUPCDQDCQ-UHFFFAOYSA-N
XLogP2.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.17
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4,4-difluoropentylsulfanyl)butanoic acid
CID 87340871
2-(5,5-difluorohexylsulfanyl)butanoic acid
CID 87341258
2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
CID 87341145
2-(1-hydroxyethylsulfanyl)butanoic acid
CID 19078222
2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
CID 87342304
2-(2-amino-2-methylpropyl)sulfanylbutanoic acid
CID 66228973
2-(1-amino-1-oxobutan-2-yl)sulfanylbutanoic acid
CID 105353104
2-(4-fluorobutylsulfanyl)butanoic acid
CID 87339883
ethyl 3-phenyl-2-(trifluoromethylsulfanyl)propanoate
CID 132505525
2-(trifluoromethyl)butanoic acid;hydrochloride
CID 175076034
2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoic acid
CID 105352841
2-(2-nitropentan-3-ylsulfanyl)butanoic acid
CID 172922144

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfanyl)butanoic acid?
The IUPAC name of 2-(trifluoromethylsulfanyl)butanoic acid (CID 105353365) is 2-(trifluoromethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(trifluoromethylsulfanyl)butanoic acid?
The canonical SMILES for 2-(trifluoromethylsulfanyl)butanoic acid is CCC(SC(F)(F)F)C(=O)O.
What is the InChIKey of 2-(trifluoromethylsulfanyl)butanoic acid?
The InChIKey is VVMXPCUPCDQDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O2S/c1-2-3(4(9)10)11-5(6,7)8/h3H,2H2,1H3,(H,9,10).
What are the key properties of 2-(trifluoromethylsulfanyl)butanoic acid?
2-(trifluoromethylsulfanyl)butanoic acid has a molecular weight of 188.17 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfanyl)butanoic acid is sourced from PubChem (CID 105353365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).