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

C9H14F2O2S — CID 84789720

IUPACmethyl 3-ethyl-4,4-difluorothiane-3-carboxylate
SMILESCCC1(C(=O)OC)CSCCC1(F)F
InChIInChI=1S/C9H14F2O2S/c1-3-8(7(12)13-2)6-14-5-4-9(8,10)11/h3-6H2,1-2H3
InChIKeyCGVRKAUKWBICFF-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.33
Rot. Bonds2

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

methyl 3-ethyl-4,4-difluorothiane-3-carboxylate (PubChem CID 84789720) has the molecular formula C9H14F2O2S and a molecular weight of 224.27 g/mol. Its IUPAC name is methyl 3-ethyl-4,4-difluorothiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-4,4-difluorothiane-3-carboxylate
PubChem CID84789720
Molecular FormulaC9H14F2O2S
Molecular Weight224.27 g/mol
Exact Mass224.07
IUPAC Namemethyl 3-ethyl-4,4-difluorothiane-3-carboxylate
SMILESCCC1(C(=O)OC)CSCCC1(F)F
InChIInChI=1S/C9H14F2O2S/c1-3-8(7(12)13-2)6-14-5-4-9(8,10)11/h3-6H2,1-2H3
InChIKeyCGVRKAUKWBICFF-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-(4,4-difluorohexylsulfanyl)-4-methylpentanoate
CID 87339938
Methyl 2-(5,5-difluorohexylsulfanyl)-4-methylpentanoate
CID 87340306
Methyl 4-methyl-2-(6,6,6-trifluorohexylsulfanyl)pentanoate
CID 87340840
Methyl 2-(6,6-difluorohexylsulfanyl)-4-methylpentanoate
CID 87342596
Methyl 4-(fluoromethyl)thiane-4-carboxylate
CID 83818157
Methyl 4-(trifluoromethyl)thiane-4-carboxylate
CID 83918212
Methyl 3-fluoro-4-methylthiane-4-carboxylate
CID 84772421
3-Ethyl-4-fluorothiane-3-carboxylic acid
CID 84772422
Methyl 4-fluoro-3-methylthiane-3-carboxylate
CID 84772423
3-Fluoro-4-propylthiane-4-carboxylic acid
CID 84779160
Methyl 4-ethyl-3-fluorothiane-4-carboxylate
CID 84779161
Methyl 3-ethyl-4-fluorothiane-3-carboxylate
CID 84779163

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-4,4-difluorothiane-3-carboxylate?
The IUPAC name of methyl 3-ethyl-4,4-difluorothiane-3-carboxylate (CID 84789720) is methyl 3-ethyl-4,4-difluorothiane-3-carboxylate.
What is the SMILES notation for methyl 3-ethyl-4,4-difluorothiane-3-carboxylate?
The canonical SMILES for methyl 3-ethyl-4,4-difluorothiane-3-carboxylate is CCC1(C(=O)OC)CSCCC1(F)F.
What is the InChIKey of methyl 3-ethyl-4,4-difluorothiane-3-carboxylate?
The InChIKey is CGVRKAUKWBICFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O2S/c1-3-8(7(12)13-2)6-14-5-4-9(8,10)11/h3-6H2,1-2H3.
What are the key properties of methyl 3-ethyl-4,4-difluorothiane-3-carboxylate?
methyl 3-ethyl-4,4-difluorothiane-3-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 3-ethyl-4,4-difluorothiane-3-carboxylate is sourced from PubChem (CID 84789720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).