2-butan-2-ylsulfanyl-5-fluorobenzoic acid

C11H13FO2S — CID 63674866

IUPAC2-butan-2-ylsulfanyl-5-fluorobenzoic acid
SMILESCCC(C)Sc1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H13FO2S/c1-3-7(2)15-10-5-4-8(12)6-9(10)11(13)14/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyLMYUPHCJYKRTCR-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.41
Rot. Bonds4

About 2-butan-2-ylsulfanyl-5-fluorobenzoic acid

2-butan-2-ylsulfanyl-5-fluorobenzoic acid (PubChem CID 63674866) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-5-fluorobenzoic acid
PubChem CID63674866
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC Name2-butan-2-ylsulfanyl-5-fluorobenzoic acid
SMILESCCC(C)Sc1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H13FO2S/c1-3-7(2)15-10-5-4-8(12)6-9(10)11(13)14/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyLMYUPHCJYKRTCR-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-2-(3-methylbutan-2-ylsulfanyl)benzoic acid
CID 107757927
2-butan-2-ylsulfanyl-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004102
2-butan-2-ylsulfanyl-5-sulfamoylbenzoic acid
CID 43322728
2-butan-2-ylsulfanyl-5-nitrobenzoic acid
CID 43176904
(1R)-1-(2-butan-2-ylsulfanyl-5-fluorophenyl)ethanol
CID 63813206
N-[(2-butan-2-ylsulfanyl-5-fluorophenyl)methyl]ethanamine
CID 63806400
4-butan-2-ylsulfanylnaphthalene-1-carboxylic acid
CID 114088674
4-fluoro-2-(1-hydroxypropan-2-ylsulfanylmethyl)benzoic acid
CID 107908994
2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzoic acid
CID 79672427
5-fluoro-2-(2-methylbutylsulfanylmethyl)benzoic acid
CID 107760822
2-butan-2-ylsulfanyl-1-(2,5-difluorophenyl)ethanone
CID 43412521
5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid
CID 104700168

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-5-fluorobenzoic acid?
The IUPAC name of 2-butan-2-ylsulfanyl-5-fluorobenzoic acid (CID 63674866) is 2-butan-2-ylsulfanyl-5-fluorobenzoic acid.
What is the SMILES notation for 2-butan-2-ylsulfanyl-5-fluorobenzoic acid?
The canonical SMILES for 2-butan-2-ylsulfanyl-5-fluorobenzoic acid is CCC(C)Sc1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-butan-2-ylsulfanyl-5-fluorobenzoic acid?
The InChIKey is LMYUPHCJYKRTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2S/c1-3-7(2)15-10-5-4-8(12)6-9(10)11(13)14/h4-7H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-butan-2-ylsulfanyl-5-fluorobenzoic acid?
2-butan-2-ylsulfanyl-5-fluorobenzoic acid has a molecular weight of 228.29 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-5-fluorobenzoic acid is sourced from PubChem (CID 63674866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).