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

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Related Compounds

methyl 1-(difluoromethyl)cyclopentane-1-carboxylate
CID 130648445
methyl 1-(difluoromethyl)-3-oxocyclobutane-1-carboxylate
CID 146049588
methyl 1-propan-2-ylcyclopropane-1-carboxylate
CID 59734384
methyl 4-(2,2-dimethylpropyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate
CID 84816032
methyl 1,1-dioxo-4-piperazin-1-ylthiane-4-carboxylate
CID 54981399
methyl 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate
CID 84813121
methyl 1-(1-amino-2,2,2-trifluoroethyl)cyclopropane-1-carboxylate
CID 115020911
methyl 2-methyl-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
CID 66438710
methyl 2-(4-amino-1,1-dioxothian-4-yl)acetate
CID 75356327
methyl 1-(1-aminoethyl)cyclobutane-1-carboxylate
CID 115012255
methyl 2-chloro-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
CID 103354786
methyl 1-(2,2-difluoroethoxy)cyclopentane-1-carboxylate
CID 154169422

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).