methyl 4-(difluoromethyl)-1,1-dioxothiane-4-carboxylate

C8H12F2O4S — CID 165476267

IUPACmethyl 4-(difluoromethyl)-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(C(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C8H12F2O4S/c1-14-7(11)8(6(9)10)2-4-15(12,13)5-3-8/h6H,2-5H2,1H3
InChIKeyWWKVZFRPKRVXDO-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.62
Rot. Bonds2

About methyl 4-(difluoromethyl)-1,1-dioxothiane-4-carboxylate

methyl 4-(difluoromethyl)-1,1-dioxothiane-4-carboxylate (PubChem CID 165476267) has the molecular formula C8H12F2O4S and a molecular weight of 242.24 g/mol. Its IUPAC name is methyl 4-(difluoromethyl)-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(difluoromethyl)-1,1-dioxothiane-4-carboxylate
PubChem CID165476267
Molecular FormulaC8H12F2O4S
Molecular Weight242.24 g/mol
Exact Mass242.04
IUPAC Namemethyl 4-(difluoromethyl)-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(C(F)F)CCS(=O)(=O)CC1
InChIInChI=1S/C8H12F2O4S/c1-14-7(11)8(6(9)10)2-4-15(12,13)5-3-8/h6H,2-5H2,1H3
InChIKeyWWKVZFRPKRVXDO-UHFFFAOYSA-N
XLogP0.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(difluoromethyl)-1,1-dioxothiane-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(difluoromethyl)-1,1-dioxothiane-4-carboxylate?
The IUPAC name of methyl 4-(difluoromethyl)-1,1-dioxothiane-4-carboxylate (CID 165476267) is methyl 4-(difluoromethyl)-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for methyl 4-(difluoromethyl)-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for methyl 4-(difluoromethyl)-1,1-dioxothiane-4-carboxylate is COC(=O)C1(C(F)F)CCS(=O)(=O)CC1.
What is the InChIKey of methyl 4-(difluoromethyl)-1,1-dioxothiane-4-carboxylate?
The InChIKey is WWKVZFRPKRVXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O4S/c1-14-7(11)8(6(9)10)2-4-15(12,13)5-3-8/h6H,2-5H2,1H3.
What are the key properties of methyl 4-(difluoromethyl)-1,1-dioxothiane-4-carboxylate?
methyl 4-(difluoromethyl)-1,1-dioxothiane-4-carboxylate has a molecular weight of 242.24 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(difluoromethyl)-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 165476267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).