methyl 4,4-difluoro-3-methylthiane-3-carboxylate

C8H12F2O2S — CID 84781204

IUPACmethyl 4,4-difluoro-3-methylthiane-3-carboxylate
SMILESCOC(=O)C1(C)CSCCC1(F)F
InChIInChI=1S/C8H12F2O2S/c1-7(6(11)12-2)5-13-4-3-8(7,9)10/h3-5H2,1-2H3
InChIKeyLQWBSARDCJBPPH-UHFFFAOYSA-N
MW210.24 g/mol
LogP1.94
Rot. Bonds1

About methyl 4,4-difluoro-3-methylthiane-3-carboxylate

methyl 4,4-difluoro-3-methylthiane-3-carboxylate (PubChem CID 84781204) has the molecular formula C8H12F2O2S and a molecular weight of 210.24 g/mol. Its IUPAC name is methyl 4,4-difluoro-3-methylthiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-3-methylthiane-3-carboxylate
PubChem CID84781204
Molecular FormulaC8H12F2O2S
Molecular Weight210.24 g/mol
Exact Mass210.05
IUPAC Namemethyl 4,4-difluoro-3-methylthiane-3-carboxylate
SMILESCOC(=O)C1(C)CSCCC1(F)F
InChIInChI=1S/C8H12F2O2S/c1-7(6(11)12-2)5-13-4-3-8(7,9)10/h3-5H2,1-2H3
InChIKeyLQWBSARDCJBPPH-UHFFFAOYSA-N
XLogP1.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 4-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)pentanoate
CID 87339841
Methyl 2-(4,4-difluorohexylsulfanyl)-4-methylpentanoate
CID 87339938
Methyl 2-(3,3,3-trifluoropropylsulfanyl)pentanoate
CID 87339985
Methyl 4-methyl-2-(3,3,3-trifluoropropylsulfanyl)pentanoate
CID 87340204
Methyl 2-(5,5-difluorohexylsulfanyl)-4-methylpentanoate
CID 87340306
Methyl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate
CID 87340383
Methyl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate
CID 87340410
Methyl 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoate
CID 87340840
Methyl 4-methyl-2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87340842
Methyl 2-(4,4-difluoropentylsulfanyl)-4-methylpentanoate
CID 87340854
Methyl 2-(5,5-difluoropentylsulfanyl)-4-methylpentanoate
CID 87341086
Methyl 4-methyl-2-(3,3,4,4,4-pentafluorobutylsulfanyl)pentanoate
CID 87341536

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-3-methylthiane-3-carboxylate?
The IUPAC name of methyl 4,4-difluoro-3-methylthiane-3-carboxylate (CID 84781204) is methyl 4,4-difluoro-3-methylthiane-3-carboxylate.
What is the SMILES notation for methyl 4,4-difluoro-3-methylthiane-3-carboxylate?
The canonical SMILES for methyl 4,4-difluoro-3-methylthiane-3-carboxylate is COC(=O)C1(C)CSCCC1(F)F.
What is the InChIKey of methyl 4,4-difluoro-3-methylthiane-3-carboxylate?
The InChIKey is LQWBSARDCJBPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2S/c1-7(6(11)12-2)5-13-4-3-8(7,9)10/h3-5H2,1-2H3.
What are the key properties of methyl 4,4-difluoro-3-methylthiane-3-carboxylate?
methyl 4,4-difluoro-3-methylthiane-3-carboxylate has a molecular weight of 210.24 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-3-methylthiane-3-carboxylate is sourced from PubChem (CID 84781204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).