methyl 4-(2,2-dimethylpropyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate

C12H20F2O4S — CID 84816032

IUPACmethyl 4-(2,2-dimethylpropyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(CC(C)(C)C)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C12H20F2O4S/c1-10(2,3)7-11(9(15)18-4)5-6-19(16,17)8-12(11,13)14/h5-8H2,1-4H3
InChIKeyKQBUBMKPCORIDN-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.04
Rot. Bonds2

About methyl 4-(2,2-dimethylpropyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate

methyl 4-(2,2-dimethylpropyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate (PubChem CID 84816032) has the molecular formula C12H20F2O4S and a molecular weight of 298.35 g/mol. Its IUPAC name is methyl 4-(2,2-dimethylpropyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2-dimethylpropyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate
PubChem CID84816032
Molecular FormulaC12H20F2O4S
Molecular Weight298.35 g/mol
Exact Mass298.11
IUPAC Namemethyl 4-(2,2-dimethylpropyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(CC(C)(C)C)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C12H20F2O4S/c1-10(2,3)7-11(9(15)18-4)5-6-19(16,17)8-12(11,13)14/h5-8H2,1-4H3
InChIKeyKQBUBMKPCORIDN-UHFFFAOYSA-N
XLogP2.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(2,2-dimethylpropyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate with MolForge

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Related Compounds

methyl 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate
CID 84813121
4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
CID 84809118
methyl 4-(difluoromethyl)-1,1-dioxothiane-4-carboxylate
CID 165476267
methyl 3,3-difluoro-4-(2,2,2-trifluoroethyl)oxane-4-carboxylate
CID 84807051
methyl 4,4-difluoro-1-methyl-3-(2,2,2-trifluoroethyl)piperidine-3-carboxylate
CID 84810677
methyl 3-(cyclopropylmethylamino)-1,1-dioxothiolane-3-carboxylate
CID 63166297
methyl 1,1-dioxo-3-(prop-2-ynylamino)thiolane-3-carboxylate
CID 63166569
methyl 2-methyl-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
CID 66438710
methyl 2-chloro-6,6-dioxo-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
CID 103354786
3-(2,2-difluoropropyl)-1,1-dioxothiolan-3-amine
CID 115028281
methyl 3-(3-azidopropylamino)-1,1-dioxothiolane-3-carboxylate
CID 66190501
3-(3-methoxy-3-methylbutyl)-1,1-dioxothiolan-3-ol
CID 103035083

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-dimethylpropyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate?
The IUPAC name of methyl 4-(2,2-dimethylpropyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate (CID 84816032) is methyl 4-(2,2-dimethylpropyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for methyl 4-(2,2-dimethylpropyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for methyl 4-(2,2-dimethylpropyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate is COC(=O)C1(CC(C)(C)C)CCS(=O)(=O)CC1(F)F.
What is the InChIKey of methyl 4-(2,2-dimethylpropyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate?
The InChIKey is KQBUBMKPCORIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O4S/c1-10(2,3)7-11(9(15)18-4)5-6-19(16,17)8-12(11,13)14/h5-8H2,1-4H3.
What are the key properties of methyl 4-(2,2-dimethylpropyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate?
methyl 4-(2,2-dimethylpropyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate has a molecular weight of 298.35 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-dimethylpropyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 84816032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).