2-butan-2-ylsulfanyl-6-fluorobenzoic acid

C11H13FO2S — CID 79511566

IUPAC2-butan-2-ylsulfanyl-6-fluorobenzoic acid
SMILESCCC(C)Sc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H13FO2S/c1-3-7(2)15-9-6-4-5-8(12)10(9)11(13)14/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyTWVIGRRTHDCOGQ-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.41
Rot. Bonds4

About 2-butan-2-ylsulfanyl-6-fluorobenzoic acid

2-butan-2-ylsulfanyl-6-fluorobenzoic acid (PubChem CID 79511566) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-6-fluorobenzoic acid
PubChem CID79511566
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC Name2-butan-2-ylsulfanyl-6-fluorobenzoic acid
SMILESCCC(C)Sc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H13FO2S/c1-3-7(2)15-9-6-4-5-8(12)10(9)11(13)14/h4-7H,3H2,1-2H3,(H,13,14)
InChIKeyTWVIGRRTHDCOGQ-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

Analyze 2-butan-2-ylsulfanyl-6-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-6-fluorobenzoic acid?
The IUPAC name of 2-butan-2-ylsulfanyl-6-fluorobenzoic acid (CID 79511566) is 2-butan-2-ylsulfanyl-6-fluorobenzoic acid.
What is the SMILES notation for 2-butan-2-ylsulfanyl-6-fluorobenzoic acid?
The canonical SMILES for 2-butan-2-ylsulfanyl-6-fluorobenzoic acid is CCC(C)Sc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-butan-2-ylsulfanyl-6-fluorobenzoic acid?
The InChIKey is TWVIGRRTHDCOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2S/c1-3-7(2)15-9-6-4-5-8(12)10(9)11(13)14/h4-7H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-butan-2-ylsulfanyl-6-fluorobenzoic acid?
2-butan-2-ylsulfanyl-6-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-6-fluorobenzoic acid is sourced from PubChem (CID 79511566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).