methyl 3,3-difluoro-4-(3-methylbutyl)-1,1-dioxothiane-4-carboxylate

C12H20F2O4S — CID 84816033

IUPACmethyl 3,3-difluoro-4-(3-methylbutyl)-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(CCC(C)C)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C12H20F2O4S/c1-9(2)4-5-11(10(15)18-3)6-7-19(16,17)8-12(11,13)14/h9H,4-8H2,1-3H3
InChIKeyUIUYNNORQBWFEF-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.04
Rot. Bonds4

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

methyl 3,3-difluoro-4-(3-methylbutyl)-1,1-dioxothiane-4-carboxylate (PubChem CID 84816033) has the molecular formula C12H20F2O4S and a molecular weight of 298.35 g/mol. Its IUPAC name is methyl 3,3-difluoro-4-(3-methylbutyl)-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-4-(3-methylbutyl)-1,1-dioxothiane-4-carboxylate
PubChem CID84816033
Molecular FormulaC12H20F2O4S
Molecular Weight298.35 g/mol
Exact Mass298.11
IUPAC Namemethyl 3,3-difluoro-4-(3-methylbutyl)-1,1-dioxothiane-4-carboxylate
SMILESCOC(=O)C1(CCC(C)C)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C12H20F2O4S/c1-9(2)4-5-11(10(15)18-3)6-7-19(16,17)8-12(11,13)14/h9H,4-8H2,1-3H3
InChIKeyUIUYNNORQBWFEF-UHFFFAOYSA-N
XLogP2.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-4-(3-methylbutyl)-1,1-dioxothiane-4-carboxylate?
The IUPAC name of methyl 3,3-difluoro-4-(3-methylbutyl)-1,1-dioxothiane-4-carboxylate (CID 84816033) is methyl 3,3-difluoro-4-(3-methylbutyl)-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for methyl 3,3-difluoro-4-(3-methylbutyl)-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for methyl 3,3-difluoro-4-(3-methylbutyl)-1,1-dioxothiane-4-carboxylate is COC(=O)C1(CCC(C)C)CCS(=O)(=O)CC1(F)F.
What is the InChIKey of methyl 3,3-difluoro-4-(3-methylbutyl)-1,1-dioxothiane-4-carboxylate?
The InChIKey is UIUYNNORQBWFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O4S/c1-9(2)4-5-11(10(15)18-3)6-7-19(16,17)8-12(11,13)14/h9H,4-8H2,1-3H3.
What are the key properties of methyl 3,3-difluoro-4-(3-methylbutyl)-1,1-dioxothiane-4-carboxylate?
methyl 3,3-difluoro-4-(3-methylbutyl)-1,1-dioxothiane-4-carboxylate has a molecular weight of 298.35 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-4-(3-methylbutyl)-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 84816033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).