4-(2,4-difluorophenyl)sulfanyl-2,2-dimethylbutanoic acid

C12H14F2O2S — CID 65253692

IUPAC4-(2,4-difluorophenyl)sulfanyl-2,2-dimethylbutanoic acid
SMILESCC(C)(CCSc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C12H14F2O2S/c1-12(2,11(15)16)5-6-17-10-4-3-8(13)7-9(10)14/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyKUMHFTHZISHSGG-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.56
Rot. Bonds5

About 4-(2,4-difluorophenyl)sulfanyl-2,2-dimethylbutanoic acid

4-(2,4-difluorophenyl)sulfanyl-2,2-dimethylbutanoic acid (PubChem CID 65253692) has the molecular formula C12H14F2O2S and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)sulfanyl-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)sulfanyl-2,2-dimethylbutanoic acid
PubChem CID65253692
Molecular FormulaC12H14F2O2S
Molecular Weight260.30 g/mol
Exact Mass260.07
IUPAC Name4-(2,4-difluorophenyl)sulfanyl-2,2-dimethylbutanoic acid
SMILESCC(C)(CCSc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C12H14F2O2S/c1-12(2,11(15)16)5-6-17-10-4-3-8(13)7-9(10)14/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyKUMHFTHZISHSGG-UHFFFAOYSA-N
XLogP3.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,4-difluorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062416
2-(2,4-difluorophenyl)sulfanylethanamine
CID 43345434
4-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol
CID 64821724
2-(2,4-difluorophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82724718
(2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
CID 103926709
4-(2,4-difluorophenyl)sulfanyl-2-(propylamino)butanoic acid
CID 63033743
2-(2,4-difluorophenyl)sulfanylacetate
CID 7129456
6-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylhexan-1-ol
CID 64820158
1-(2,4-difluorophenyl)sulfanyl-2-methylbutan-2-ol
CID 114496170
3-(2,4-difluorophenyl)sulfanyl-N-phenylpropanamide
CID 47152940
5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid
CID 65260281
4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid
CID 114485858

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)sulfanyl-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(2,4-difluorophenyl)sulfanyl-2,2-dimethylbutanoic acid (CID 65253692) is 4-(2,4-difluorophenyl)sulfanyl-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(2,4-difluorophenyl)sulfanyl-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(2,4-difluorophenyl)sulfanyl-2,2-dimethylbutanoic acid is CC(C)(CCSc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 4-(2,4-difluorophenyl)sulfanyl-2,2-dimethylbutanoic acid?
The InChIKey is KUMHFTHZISHSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2S/c1-12(2,11(15)16)5-6-17-10-4-3-8(13)7-9(10)14/h3-4,7H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 4-(2,4-difluorophenyl)sulfanyl-2,2-dimethylbutanoic acid?
4-(2,4-difluorophenyl)sulfanyl-2,2-dimethylbutanoic acid has a molecular weight of 260.30 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)sulfanyl-2,2-dimethylbutanoic acid is sourced from PubChem (CID 65253692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).