4-(3-fluoropropylsulfanyl)thiophene-2-carboxylic acid

C8H9FO2S2 — CID 81106757

IUPAC4-(3-fluoropropylsulfanyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCCCF)cs1
InChIInChI=1S/C8H9FO2S2/c9-2-1-3-12-6-4-7(8(10)11)13-5-6/h4-5H,1-3H2,(H,10,11)
InChIKeyLLIORMJLTJTAMV-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.90
Rot. Bonds5

About 4-(3-fluoropropylsulfanyl)thiophene-2-carboxylic acid

4-(3-fluoropropylsulfanyl)thiophene-2-carboxylic acid (PubChem CID 81106757) has the molecular formula C8H9FO2S2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 4-(3-fluoropropylsulfanyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-fluoropropylsulfanyl)thiophene-2-carboxylic acid
PubChem CID81106757
Molecular FormulaC8H9FO2S2
Molecular Weight220.29 g/mol
Exact Mass220.00
IUPAC Name4-(3-fluoropropylsulfanyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCCCF)cs1
InChIInChI=1S/C8H9FO2S2/c9-2-1-3-12-6-4-7(8(10)11)13-5-6/h4-5H,1-3H2,(H,10,11)
InChIKeyLLIORMJLTJTAMV-UHFFFAOYSA-N
XLogP2.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-fluoropropylsulfanyl)thiophene-2-carboxylic 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 4-(3-fluoropropylsulfanyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-(3-fluoropropylsulfanyl)thiophene-2-carboxylic acid (CID 81106757) is 4-(3-fluoropropylsulfanyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(3-fluoropropylsulfanyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(3-fluoropropylsulfanyl)thiophene-2-carboxylic acid is O=C(O)c1cc(SCCCF)cs1.
What is the InChIKey of 4-(3-fluoropropylsulfanyl)thiophene-2-carboxylic acid?
The InChIKey is LLIORMJLTJTAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO2S2/c9-2-1-3-12-6-4-7(8(10)11)13-5-6/h4-5H,1-3H2,(H,10,11).
What are the key properties of 4-(3-fluoropropylsulfanyl)thiophene-2-carboxylic acid?
4-(3-fluoropropylsulfanyl)thiophene-2-carboxylic acid has a molecular weight of 220.29 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoropropylsulfanyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 81106757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).