methyl 2-(difluoromethylidene)-3-methyl-3-(4-methylsulfanylphenyl)butanoate

C14H16F2O2S — CID 25007295

IUPACmethyl 2-(difluoromethylidene)-3-methyl-3-(4-methylsulfanylphenyl)butanoate
SMILESCOC(=O)C(=C(F)F)C(C)(C)c1ccc(SC)cc1
InChIInChI=1S/C14H16F2O2S/c1-14(2,11(12(15)16)13(17)18-3)9-5-7-10(19-4)8-6-9/h5-8H,1-4H3
InChIKeyWKNMQTXTTSRBAH-UHFFFAOYSA-N
MW286.34 g/mol
LogP4.01
Rot. Bonds4

About methyl 2-(difluoromethylidene)-3-methyl-3-(4-methylsulfanylphenyl)butanoate

methyl 2-(difluoromethylidene)-3-methyl-3-(4-methylsulfanylphenyl)butanoate (PubChem CID 25007295) has the molecular formula C14H16F2O2S and a molecular weight of 286.34 g/mol. Its IUPAC name is methyl 2-(difluoromethylidene)-3-methyl-3-(4-methylsulfanylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(difluoromethylidene)-3-methyl-3-(4-methylsulfanylphenyl)butanoate
PubChem CID25007295
Molecular FormulaC14H16F2O2S
Molecular Weight286.34 g/mol
Exact Mass286.08
IUPAC Namemethyl 2-(difluoromethylidene)-3-methyl-3-(4-methylsulfanylphenyl)butanoate
SMILESCOC(=O)C(=C(F)F)C(C)(C)c1ccc(SC)cc1
InChIInChI=1S/C14H16F2O2S/c1-14(2,11(12(15)16)13(17)18-3)9-5-7-10(19-4)8-6-9/h5-8H,1-4H3
InChIKeyWKNMQTXTTSRBAH-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-(difluoromethylidene)-3-methyl-3-(4-methylsulfanylphenyl)butanoate 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 2-(4-(methylsulfonyl)phenyl)cyclopent-1-enecarboxylate
CID 44429196
methyl (3S)-4,4-difluoro-2-methylidene-3-phenyl-4-phenylsulfanylbutanoate
CID 162404648
Ethyl 2-(4-methylsulfanylphenyl)prop-2-enoate
CID 102054700
Ethyl 3-(4-methylsulfanylphenyl)-2-(trifluoromethylsulfanyl)propanoate
CID 132505528
Ethyl 4,4,4-trifluoro-2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoate
CID 10687154
2-[4-(Difluoromethylsulfanyl)phenyl]-3-methylbutanoic acid
CID 20487667
Methyl 2-(difluoromethylidene)-3-methyl-3-phenylbutanoate
CID 25006918
Methyl 2-(difluoromethylidene)-3-methyl-3-(4-methylphenyl)butanoate
CID 25006919
Methyl 2-(difluoromethylidene)-3-methyl-3-(3-methylphenyl)butanoate
CID 25006920
Methyl 3,3-difluoro-2-(1-phenylcyclopentyl)prop-2-enoate
CID 25007299
Ethyl 2,2-difluoro-2-(4-methylsulfanylphenyl)acetate
CID 46220009
3-Cyclopentyl-2-(4-trifluoromethylsulfanylphenyl)propionic acid methyl ester
CID 46221383

Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethylidene)-3-methyl-3-(4-methylsulfanylphenyl)butanoate?
The IUPAC name of methyl 2-(difluoromethylidene)-3-methyl-3-(4-methylsulfanylphenyl)butanoate (CID 25007295) is methyl 2-(difluoromethylidene)-3-methyl-3-(4-methylsulfanylphenyl)butanoate.
What is the SMILES notation for methyl 2-(difluoromethylidene)-3-methyl-3-(4-methylsulfanylphenyl)butanoate?
The canonical SMILES for methyl 2-(difluoromethylidene)-3-methyl-3-(4-methylsulfanylphenyl)butanoate is COC(=O)C(=C(F)F)C(C)(C)c1ccc(SC)cc1.
What is the InChIKey of methyl 2-(difluoromethylidene)-3-methyl-3-(4-methylsulfanylphenyl)butanoate?
The InChIKey is WKNMQTXTTSRBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2S/c1-14(2,11(12(15)16)13(17)18-3)9-5-7-10(19-4)8-6-9/h5-8H,1-4H3.
What are the key properties of methyl 2-(difluoromethylidene)-3-methyl-3-(4-methylsulfanylphenyl)butanoate?
methyl 2-(difluoromethylidene)-3-methyl-3-(4-methylsulfanylphenyl)butanoate has a molecular weight of 286.34 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethylidene)-3-methyl-3-(4-methylsulfanylphenyl)butanoate is sourced from PubChem (CID 25007295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).