methyl 4-ethyl-3,3-difluorothiane-4-carboxylate

C9H14F2O2S — CID 84789718

IUPACmethyl 4-ethyl-3,3-difluorothiane-4-carboxylate
SMILESCCC1(C(=O)OC)CCSCC1(F)F
InChIInChI=1S/C9H14F2O2S/c1-3-8(7(12)13-2)4-5-14-6-9(8,10)11/h3-6H2,1-2H3
InChIKeyQSWMJPTWRFGWIG-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.33
Rot. Bonds2

About methyl 4-ethyl-3,3-difluorothiane-4-carboxylate

methyl 4-ethyl-3,3-difluorothiane-4-carboxylate (PubChem CID 84789718) has the molecular formula C9H14F2O2S and a molecular weight of 224.27 g/mol. Its IUPAC name is methyl 4-ethyl-3,3-difluorothiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-3,3-difluorothiane-4-carboxylate
PubChem CID84789718
Molecular FormulaC9H14F2O2S
Molecular Weight224.27 g/mol
Exact Mass224.07
IUPAC Namemethyl 4-ethyl-3,3-difluorothiane-4-carboxylate
SMILESCCC1(C(=O)OC)CCSCC1(F)F
InChIInChI=1S/C9H14F2O2S/c1-3-8(7(12)13-2)4-5-14-6-9(8,10)11/h3-6H2,1-2H3
InChIKeyQSWMJPTWRFGWIG-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-(1,3-dithian-2-ylmethyl)-3,3,3-trifluoropropanoate
CID 162409628
Methyl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate
CID 87341718
Methyl 3-methyl-2-(5,5,5-trifluoropentylsulfanyl)butanoate
CID 87341769
Methyl 2-(4,4-difluoropentylsulfanyl)-3-methylbutanoate
CID 87341904
Methyl 4-(fluoromethyl)thiane-4-carboxylate
CID 83818157
4-(Trifluoromethyl)thiane-4-carboxylic acid
CID 83917069
Methyl 4-(trifluoromethyl)thiane-4-carboxylate
CID 83918212
4-Ethyl-3-fluorothiane-4-carboxylic acid
CID 84772420
Methyl 3-fluoro-4-methylthiane-4-carboxylate
CID 84772421
Methyl 4-fluoro-3-methylthiane-3-carboxylate
CID 84772423
4-(Difluoromethyl)thiane-4-carboxylic acid
CID 84773910
3,3-Difluoro-4-methylthiane-4-carboxylic acid
CID 84773911

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-3,3-difluorothiane-4-carboxylate?
The IUPAC name of methyl 4-ethyl-3,3-difluorothiane-4-carboxylate (CID 84789718) is methyl 4-ethyl-3,3-difluorothiane-4-carboxylate.
What is the SMILES notation for methyl 4-ethyl-3,3-difluorothiane-4-carboxylate?
The canonical SMILES for methyl 4-ethyl-3,3-difluorothiane-4-carboxylate is CCC1(C(=O)OC)CCSCC1(F)F.
What is the InChIKey of methyl 4-ethyl-3,3-difluorothiane-4-carboxylate?
The InChIKey is QSWMJPTWRFGWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O2S/c1-3-8(7(12)13-2)4-5-14-6-9(8,10)11/h3-6H2,1-2H3.
What are the key properties of methyl 4-ethyl-3,3-difluorothiane-4-carboxylate?
methyl 4-ethyl-3,3-difluorothiane-4-carboxylate has a molecular weight of 224.27 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-3,3-difluorothiane-4-carboxylate is sourced from PubChem (CID 84789718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).