2-(difluoromethylsulfinyl)butanoic acid

C5H8F2O3S — CID 105355652

IUPAC2-(difluoromethylsulfinyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)C(F)F
InChIInChI=1S/C5H8F2O3S/c1-2-3(4(8)9)11(10)5(6)7/h3,5H,2H2,1H3,(H,8,9)
InChIKeyCARMVMVKKMWOHD-UHFFFAOYSA-N
MW186.18 g/mol
LogP0.82
Rot. Bonds4

About 2-(difluoromethylsulfinyl)butanoic acid

2-(difluoromethylsulfinyl)butanoic acid (PubChem CID 105355652) has the molecular formula C5H8F2O3S and a molecular weight of 186.18 g/mol. Its IUPAC name is 2-(difluoromethylsulfinyl)butanoic acid.

Molecular Properties

Compound Name2-(difluoromethylsulfinyl)butanoic acid
PubChem CID105355652
Molecular FormulaC5H8F2O3S
Molecular Weight186.18 g/mol
Exact Mass186.02
IUPAC Name2-(difluoromethylsulfinyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)C(F)F
InChIInChI=1S/C5H8F2O3S/c1-2-3(4(8)9)11(10)5(6)7/h3,5H,2H2,1H3,(H,8,9)
InChIKeyCARMVMVKKMWOHD-UHFFFAOYSA-N
XLogP0.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.18
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-propylsulfinylbutanoic acid
CID 61304744
2-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid
CID 153344560
2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfinylbutanoic acid
CID 105355499
2-octylsulfinylbutanoic acid
CID 105355416
2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]butanoic acid
CID 105355540
2-[2-(trifluoromethoxy)ethylsulfinyl]butanoic acid
CID 105355643
2-(3-ethylsulfonylpropylsulfinyl)butanoic acid
CID 105355506
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylbutanoic acid
CID 105355710
2-(4-chlorophenyl)sulfinylbutanoic acid
CID 61304522
2-oxopentane-3-sulfinic acid
CID 175445539
2-(3-methylbutylsulfinyl)pentanoic acid
CID 107753421
2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoic acid
CID 105355513

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfinyl)butanoic acid?
The IUPAC name of 2-(difluoromethylsulfinyl)butanoic acid (CID 105355652) is 2-(difluoromethylsulfinyl)butanoic acid.
What is the SMILES notation for 2-(difluoromethylsulfinyl)butanoic acid?
The canonical SMILES for 2-(difluoromethylsulfinyl)butanoic acid is CCC(C(=O)O)S(=O)C(F)F.
What is the InChIKey of 2-(difluoromethylsulfinyl)butanoic acid?
The InChIKey is CARMVMVKKMWOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2O3S/c1-2-3(4(8)9)11(10)5(6)7/h3,5H,2H2,1H3,(H,8,9).
What are the key properties of 2-(difluoromethylsulfinyl)butanoic acid?
2-(difluoromethylsulfinyl)butanoic acid has a molecular weight of 186.18 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfinyl)butanoic acid is sourced from PubChem (CID 105355652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).