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

C8H12F2O2S — CID 84781202

IUPACmethyl 3,3-difluoro-4-methylthiane-4-carboxylate
SMILESCOC(=O)C1(C)CCSCC1(F)F
InChIInChI=1S/C8H12F2O2S/c1-7(6(11)12-2)3-4-13-5-8(7,9)10/h3-5H2,1-2H3
InChIKeyYMRMHYOIYLTQIQ-UHFFFAOYSA-N
MW210.24 g/mol
LogP1.94
Rot. Bonds1

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

methyl 3,3-difluoro-4-methylthiane-4-carboxylate (PubChem CID 84781202) has the molecular formula C8H12F2O2S and a molecular weight of 210.24 g/mol. Its IUPAC name is methyl 3,3-difluoro-4-methylthiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-4-methylthiane-4-carboxylate
PubChem CID84781202
Molecular FormulaC8H12F2O2S
Molecular Weight210.24 g/mol
Exact Mass210.05
IUPAC Namemethyl 3,3-difluoro-4-methylthiane-4-carboxylate
SMILESCOC(=O)C1(C)CCSCC1(F)F
InChIInChI=1S/C8H12F2O2S/c1-7(6(11)12-2)3-4-13-5-8(7,9)10/h3-5H2,1-2H3
InChIKeyYMRMHYOIYLTQIQ-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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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-4-methylthiane-4-carboxylate?
The IUPAC name of methyl 3,3-difluoro-4-methylthiane-4-carboxylate (CID 84781202) is methyl 3,3-difluoro-4-methylthiane-4-carboxylate.
What is the SMILES notation for methyl 3,3-difluoro-4-methylthiane-4-carboxylate?
The canonical SMILES for methyl 3,3-difluoro-4-methylthiane-4-carboxylate is COC(=O)C1(C)CCSCC1(F)F.
What is the InChIKey of methyl 3,3-difluoro-4-methylthiane-4-carboxylate?
The InChIKey is YMRMHYOIYLTQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2S/c1-7(6(11)12-2)3-4-13-5-8(7,9)10/h3-5H2,1-2H3.
What are the key properties of methyl 3,3-difluoro-4-methylthiane-4-carboxylate?
methyl 3,3-difluoro-4-methylthiane-4-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 3,3-difluoro-4-methylthiane-4-carboxylate is sourced from PubChem (CID 84781202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).