methyl 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate

C11H18F2O4S — CID 84813121

IUPACmethyl 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate
SMILESCCCCC1(C(=O)OC)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C11H18F2O4S/c1-3-4-5-10(9(14)17-2)6-7-18(15,16)8-11(10,12)13/h3-8H2,1-2H3
InChIKeyMCKWPTPSVGZCGO-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.79
Rot. Bonds4

About methyl 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate

methyl 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate (PubChem CID 84813121) has the molecular formula C11H18F2O4S and a molecular weight of 284.32 g/mol. Its IUPAC name is methyl 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate
PubChem CID84813121
Molecular FormulaC11H18F2O4S
Molecular Weight284.32 g/mol
Exact Mass284.09
IUPAC Namemethyl 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate
SMILESCCCCC1(C(=O)OC)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C11H18F2O4S/c1-3-4-5-10(9(14)17-2)6-7-18(15,16)8-11(10,12)13/h3-8H2,1-2H3
InChIKeyMCKWPTPSVGZCGO-UHFFFAOYSA-N
XLogP1.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylic acid
CID 84809118
methyl 4-(2,2-dimethylpropyl)-3,3-difluoro-1,1-dioxothiane-4-carboxylate
CID 84816032
methyl 4-(difluoromethyl)-1,1-dioxothiane-4-carboxylate
CID 165476267
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-butyloxirane-2-carboxylate
CID 18471262
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
methyl 3-(3-azidopropylamino)-1,1-dioxothiolane-3-carboxylate
CID 66190501
trans-methyl (1R,2R)-1-butyl-2-hydroxycyclopentane-1-carboxylate
CID 100924279
ethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
CID 83046824
3-(4-methoxybutyl)-1,1-dioxothiolane-3-carboxylic acid
CID 104650576

Frequently Asked Questions

What is the IUPAC name of methyl 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate?
The IUPAC name of methyl 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate (CID 84813121) is methyl 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate.
What is the SMILES notation for methyl 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate?
The canonical SMILES for methyl 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate is CCCCC1(C(=O)OC)CCS(=O)(=O)CC1(F)F.
What is the InChIKey of methyl 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate?
The InChIKey is MCKWPTPSVGZCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O4S/c1-3-4-5-10(9(14)17-2)6-7-18(15,16)8-11(10,12)13/h3-8H2,1-2H3.
What are the key properties of methyl 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate?
methyl 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate has a molecular weight of 284.32 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butyl-3,3-difluoro-1,1-dioxothiane-4-carboxylate is sourced from PubChem (CID 84813121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).