4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid

C10H10BrFO2S — CID 115381889

IUPAC4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1SCCCF
InChIInChI=1S/C10H10BrFO2S/c11-7-2-3-8(10(13)14)9(6-7)15-5-1-4-12/h2-3,6H,1,4-5H2,(H,13,14)
InChIKeyIIXQHRLNEIHANM-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.60
Rot. Bonds5

About 4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid

4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid (PubChem CID 115381889) has the molecular formula C10H10BrFO2S and a molecular weight of 293.16 g/mol. Its IUPAC name is 4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid
PubChem CID115381889
Molecular FormulaC10H10BrFO2S
Molecular Weight293.16 g/mol
Exact Mass291.96
IUPAC Name4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1SCCCF
InChIInChI=1S/C10H10BrFO2S/c11-7-2-3-8(10(13)14)9(6-7)15-5-1-4-12/h2-3,6H,1,4-5H2,(H,13,14)
InChIKeyIIXQHRLNEIHANM-UHFFFAOYSA-N
XLogP3.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid
CID 115381789
2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid
CID 115381821
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
CID 115381908
5-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid
CID 114896275
5-bromo-2-butylsulfanylbenzoic acid
CID 114896235
4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 115381842
4-bromo-2-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylbenzoic acid
CID 115381816
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid
CID 115382038
4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid
CID 115982651
4-bromo-2-pentan-3-ylsulfanylbenzoic acid
CID 115381940

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid?
The IUPAC name of 4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid (CID 115381889) is 4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid.
What is the SMILES notation for 4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid?
The canonical SMILES for 4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid is O=C(O)c1ccc(Br)cc1SCCCF.
What is the InChIKey of 4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid?
The InChIKey is IIXQHRLNEIHANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2S/c11-7-2-3-8(10(13)14)9(6-7)15-5-1-4-12/h2-3,6H,1,4-5H2,(H,13,14).
What are the key properties of 4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid?
4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid has a molecular weight of 293.16 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid is sourced from PubChem (CID 115381889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).