2-tert-butylsulfanyl-5-fluorobenzoic acid

C11H13FO2S — CID 63673170

IUPAC2-tert-butylsulfanyl-5-fluorobenzoic acid
SMILESCC(C)(C)Sc1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H13FO2S/c1-11(2,3)15-9-5-4-7(12)6-8(9)10(13)14/h4-6H,1-3H3,(H,13,14)
InChIKeyHVRIHDAVIZZKAA-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.41
Rot. Bonds2

About 2-tert-butylsulfanyl-5-fluorobenzoic acid

2-tert-butylsulfanyl-5-fluorobenzoic acid (PubChem CID 63673170) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-tert-butylsulfanyl-5-fluorobenzoic acid
PubChem CID63673170
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC Name2-tert-butylsulfanyl-5-fluorobenzoic acid
SMILESCC(C)(C)Sc1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H13FO2S/c1-11(2,3)15-9-5-4-7(12)6-8(9)10(13)14/h4-6H,1-3H3,(H,13,14)
InChIKeyHVRIHDAVIZZKAA-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-5-fluorobenzoic acid?
The IUPAC name of 2-tert-butylsulfanyl-5-fluorobenzoic acid (CID 63673170) is 2-tert-butylsulfanyl-5-fluorobenzoic acid.
What is the SMILES notation for 2-tert-butylsulfanyl-5-fluorobenzoic acid?
The canonical SMILES for 2-tert-butylsulfanyl-5-fluorobenzoic acid is CC(C)(C)Sc1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-tert-butylsulfanyl-5-fluorobenzoic acid?
The InChIKey is HVRIHDAVIZZKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2S/c1-11(2,3)15-9-5-4-7(12)6-8(9)10(13)14/h4-6H,1-3H3,(H,13,14).
What are the key properties of 2-tert-butylsulfanyl-5-fluorobenzoic acid?
2-tert-butylsulfanyl-5-fluorobenzoic acid has a molecular weight of 228.29 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-5-fluorobenzoic acid is sourced from PubChem (CID 63673170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).