5-(2,2-dimethylpentanoylsulfanyl)-2,4-difluorobenzoic acid

C14H16F2O3S — CID 139701153

IUPAC5-(2,2-dimethylpentanoylsulfanyl)-2,4-difluorobenzoic acid
SMILESCCCC(C)(C)C(=O)Sc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C14H16F2O3S/c1-4-5-14(2,3)13(19)20-11-6-8(12(17)18)9(15)7-10(11)16/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKeyGYINXZOBKJIWAD-UHFFFAOYSA-N
MW302.34 g/mol
LogP4.11
Rot. Bonds5

About 5-(2,2-dimethylpentanoylsulfanyl)-2,4-difluorobenzoic acid

5-(2,2-dimethylpentanoylsulfanyl)-2,4-difluorobenzoic acid (PubChem CID 139701153) has the molecular formula C14H16F2O3S and a molecular weight of 302.34 g/mol. Its IUPAC name is 5-(2,2-dimethylpentanoylsulfanyl)-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-(2,2-dimethylpentanoylsulfanyl)-2,4-difluorobenzoic acid
PubChem CID139701153
Molecular FormulaC14H16F2O3S
Molecular Weight302.34 g/mol
Exact Mass302.08
IUPAC Name5-(2,2-dimethylpentanoylsulfanyl)-2,4-difluorobenzoic acid
SMILESCCCC(C)(C)C(=O)Sc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C14H16F2O3S/c1-4-5-14(2,3)13(19)20-11-6-8(12(17)18)9(15)7-10(11)16/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKeyGYINXZOBKJIWAD-UHFFFAOYSA-N
XLogP4.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2,2-dimethylpentanoylsulfanyl)-2,4-difluorobenzoic 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

S-(5-carbonazidoyl-2,4-difluorophenyl) 2,2-dimethylpentanethioate
CID 139701238
5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid
CID 139689260
S-(5-carbonochloridoyl-2,4-difluorophenyl) 4,4-dimethylpentanethioate
CID 139701777
S-(5-carbonochloridoyl-2,4-difluorophenyl) 3,3-dimethylpentanethioate
CID 139701795
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid
CID 139689292
5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid
CID 71349797
2-fluoro-4-nitro-5-propylsulfanylbenzoic acid
CID 104700174
2,4-difluoro-5-methoxybenzoic acid
CID 117280967
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
5-ethyl-2-fluoro-4-methylbenzoic acid
CID 118515389
5-(2,2-dimethylpropyl)-2-fluorobenzoic acid
CID 115026901

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpentanoylsulfanyl)-2,4-difluorobenzoic acid?
The IUPAC name of 5-(2,2-dimethylpentanoylsulfanyl)-2,4-difluorobenzoic acid (CID 139701153) is 5-(2,2-dimethylpentanoylsulfanyl)-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-(2,2-dimethylpentanoylsulfanyl)-2,4-difluorobenzoic acid?
The canonical SMILES for 5-(2,2-dimethylpentanoylsulfanyl)-2,4-difluorobenzoic acid is CCCC(C)(C)C(=O)Sc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 5-(2,2-dimethylpentanoylsulfanyl)-2,4-difluorobenzoic acid?
The InChIKey is GYINXZOBKJIWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O3S/c1-4-5-14(2,3)13(19)20-11-6-8(12(17)18)9(15)7-10(11)16/h6-7H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 5-(2,2-dimethylpentanoylsulfanyl)-2,4-difluorobenzoic acid?
5-(2,2-dimethylpentanoylsulfanyl)-2,4-difluorobenzoic acid has a molecular weight of 302.34 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpentanoylsulfanyl)-2,4-difluorobenzoic acid is sourced from PubChem (CID 139701153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).