2-butylsulfanyl-6-fluorobenzoic acid

C11H13FO2S — CID 79510940

IUPAC2-butylsulfanyl-6-fluorobenzoic acid
SMILESCCCCSc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H13FO2S/c1-2-3-7-15-9-6-4-5-8(12)10(9)11(13)14/h4-6H,2-3,7H2,1H3,(H,13,14)
InChIKeyOFWKZZPEXVMWCP-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.42
Rot. Bonds5

About 2-butylsulfanyl-6-fluorobenzoic acid

2-butylsulfanyl-6-fluorobenzoic acid (PubChem CID 79510940) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-butylsulfanyl-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-butylsulfanyl-6-fluorobenzoic acid
PubChem CID79510940
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC Name2-butylsulfanyl-6-fluorobenzoic acid
SMILESCCCCSc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H13FO2S/c1-2-3-7-15-9-6-4-5-8(12)10(9)11(13)14/h4-6H,2-3,7H2,1H3,(H,13,14)
InChIKeyOFWKZZPEXVMWCP-UHFFFAOYSA-N
XLogP3.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-butylsulfanyl-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-butylsulfanyl-6-fluorobenzoic acid?
The IUPAC name of 2-butylsulfanyl-6-fluorobenzoic acid (CID 79510940) is 2-butylsulfanyl-6-fluorobenzoic acid.
What is the SMILES notation for 2-butylsulfanyl-6-fluorobenzoic acid?
The canonical SMILES for 2-butylsulfanyl-6-fluorobenzoic acid is CCCCSc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-butylsulfanyl-6-fluorobenzoic acid?
The InChIKey is OFWKZZPEXVMWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2S/c1-2-3-7-15-9-6-4-5-8(12)10(9)11(13)14/h4-6H,2-3,7H2,1H3,(H,13,14).
What are the key properties of 2-butylsulfanyl-6-fluorobenzoic acid?
2-butylsulfanyl-6-fluorobenzoic acid has a molecular weight of 228.29 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-6-fluorobenzoic acid is sourced from PubChem (CID 79510940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).