methyl 3-[4-(difluoromethylsulfanyl)phenyl]-4-methylthiophene-2-carboxylate

C14H12F2O2S2 — CID 103172914

IUPACmethyl 3-[4-(difluoromethylsulfanyl)phenyl]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1-c1ccc(SC(F)F)cc1
InChIInChI=1S/C14H12F2O2S2/c1-8-7-19-12(13(17)18-2)11(8)9-3-5-10(6-4-9)20-14(15)16/h3-7,14H,1-2H3
InChIKeyVVWLRTQSJFFFCE-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.82
Rot. Bonds4

About methyl 3-[4-(difluoromethylsulfanyl)phenyl]-4-methylthiophene-2-carboxylate

methyl 3-[4-(difluoromethylsulfanyl)phenyl]-4-methylthiophene-2-carboxylate (PubChem CID 103172914) has the molecular formula C14H12F2O2S2 and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl 3-[4-(difluoromethylsulfanyl)phenyl]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(difluoromethylsulfanyl)phenyl]-4-methylthiophene-2-carboxylate
PubChem CID103172914
Molecular FormulaC14H12F2O2S2
Molecular Weight314.38 g/mol
Exact Mass314.02
IUPAC Namemethyl 3-[4-(difluoromethylsulfanyl)phenyl]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1-c1ccc(SC(F)F)cc1
InChIInChI=1S/C14H12F2O2S2/c1-8-7-19-12(13(17)18-2)11(8)9-3-5-10(6-4-9)20-14(15)16/h3-7,14H,1-2H3
InChIKeyVVWLRTQSJFFFCE-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[4-(difluoromethylsulfanyl)phenyl]-4-methylthiophene-2-carboxylate 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

methyl 4-methyl-3-(4-methylphenyl)thiophene-2-carboxylate
CID 103172898
methyl 3-(furan-3-yl)-4-methylthiophene-2-carboxylate
CID 103172987
methyl 3-(2,3-difluoro-4-methylphenyl)-4-methylthiophene-2-carboxylate
CID 107514017
methyl 3-(3-chlorophenyl)-4-methylthiophene-2-carboxylate
CID 103172925
methyl 4-methyl-3-(2-propan-2-ylpyrazol-3-yl)thiophene-2-carboxylate
CID 114197753
methyl 3-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate
CID 103172901
methyl 3-(3-cyclopropyloxyphenyl)-4-methylthiophene-2-carboxylate
CID 103173087
methyl 3-(4-methoxy-6-oxo-1H-1,3,5-triazin-2-yl)-4-methylthiophene-2-carboxylate
CID 106522778
methyl 3-(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)-4-methylthiophene-2-carboxylate
CID 106522809
methyl 4-iodo-3-(4-iodo-2-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate
CID 56694840
methyl 3-(6-chloro-5-methylpyrimidin-4-yl)-4-methylthiophene-2-carboxylate
CID 103173159
4-(difluoromethylsulfanyl)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 24617220

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(difluoromethylsulfanyl)phenyl]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-(difluoromethylsulfanyl)phenyl]-4-methylthiophene-2-carboxylate (CID 103172914) is methyl 3-[4-(difluoromethylsulfanyl)phenyl]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(difluoromethylsulfanyl)phenyl]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-(difluoromethylsulfanyl)phenyl]-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1-c1ccc(SC(F)F)cc1.
What is the InChIKey of methyl 3-[4-(difluoromethylsulfanyl)phenyl]-4-methylthiophene-2-carboxylate?
The InChIKey is VVWLRTQSJFFFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2O2S2/c1-8-7-19-12(13(17)18-2)11(8)9-3-5-10(6-4-9)20-14(15)16/h3-7,14H,1-2H3.
What are the key properties of methyl 3-[4-(difluoromethylsulfanyl)phenyl]-4-methylthiophene-2-carboxylate?
methyl 3-[4-(difluoromethylsulfanyl)phenyl]-4-methylthiophene-2-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(difluoromethylsulfanyl)phenyl]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 103172914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).