3-(3,4-difluoro-2-methoxyphenyl)-5-methylthiolane-2-carboxylic acid

C13H14F2O3S — CID 176893438

IUPAC3-(3,4-difluoro-2-methoxyphenyl)-5-methylthiolane-2-carboxylic acid
SMILESCOc1c(C2CC(C)SC2C(=O)O)ccc(F)c1F
InChIInChI=1S/C13H14F2O3S/c1-6-5-8(12(19-6)13(16)17)7-3-4-9(14)10(15)11(7)18-2/h3-4,6,8,12H,5H2,1-2H3,(H,16,17)
InChIKeyINENZKXENIZISR-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.04
Rot. Bonds3

About 3-(3,4-difluoro-2-methoxyphenyl)-5-methylthiolane-2-carboxylic acid

3-(3,4-difluoro-2-methoxyphenyl)-5-methylthiolane-2-carboxylic acid (PubChem CID 176893438) has the molecular formula C13H14F2O3S and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-(3,4-difluoro-2-methoxyphenyl)-5-methylthiolane-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-difluoro-2-methoxyphenyl)-5-methylthiolane-2-carboxylic acid
PubChem CID176893438
Molecular FormulaC13H14F2O3S
Molecular Weight288.31 g/mol
Exact Mass288.06
IUPAC Name3-(3,4-difluoro-2-methoxyphenyl)-5-methylthiolane-2-carboxylic acid
SMILESCOc1c(C2CC(C)SC2C(=O)O)ccc(F)c1F
InChIInChI=1S/C13H14F2O3S/c1-6-5-8(12(19-6)13(16)17)7-3-4-9(14)10(15)11(7)18-2/h3-4,6,8,12H,5H2,1-2H3,(H,16,17)
InChIKeyINENZKXENIZISR-UHFFFAOYSA-N
XLogP3.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3,4-difluoro-2-methoxyphenyl)-5-methylthiolane-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

Related Compounds

4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyloxolane
CID 156750267
trans-(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 138987329
(2R,3S,4R)-4-(3,4-difluoro-2-methoxyphenyl)-3-methyl-2-propan-2-yloxolane
CID 175984817
(2S,3S,4S)-4-(3,4-difluoro-2-methoxyphenyl)-3-methyl-2-propan-2-yloxolane
CID 175984804
2-(2-fluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 67289393
2-(2-fluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 158316657
5-(4-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117390681
[[4-(3,4-difluoro-2-methoxyphenyl)-3-methyloxolan-2-yl]-difluoromethyl]phosphane
CID 177218396
ethyl (2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carboxylate
CID 171477401
methyl 6,7-difluoro-2,3-dihydro-1-benzofuran-3-carboxylate
CID 165462889
2-(3,4-difluoro-2-methoxyphenyl)-2-hydroxyacetic acid
CID 117310475
N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide
CID 177192159

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluoro-2-methoxyphenyl)-5-methylthiolane-2-carboxylic acid?
The IUPAC name of 3-(3,4-difluoro-2-methoxyphenyl)-5-methylthiolane-2-carboxylic acid (CID 176893438) is 3-(3,4-difluoro-2-methoxyphenyl)-5-methylthiolane-2-carboxylic acid.
What is the SMILES notation for 3-(3,4-difluoro-2-methoxyphenyl)-5-methylthiolane-2-carboxylic acid?
The canonical SMILES for 3-(3,4-difluoro-2-methoxyphenyl)-5-methylthiolane-2-carboxylic acid is COc1c(C2CC(C)SC2C(=O)O)ccc(F)c1F.
What is the InChIKey of 3-(3,4-difluoro-2-methoxyphenyl)-5-methylthiolane-2-carboxylic acid?
The InChIKey is INENZKXENIZISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3S/c1-6-5-8(12(19-6)13(16)17)7-3-4-9(14)10(15)11(7)18-2/h3-4,6,8,12H,5H2,1-2H3,(H,16,17).
What are the key properties of 3-(3,4-difluoro-2-methoxyphenyl)-5-methylthiolane-2-carboxylic acid?
3-(3,4-difluoro-2-methoxyphenyl)-5-methylthiolane-2-carboxylic acid has a molecular weight of 288.31 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoro-2-methoxyphenyl)-5-methylthiolane-2-carboxylic acid is sourced from PubChem (CID 176893438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).