methyl 4-methoxythiane-3-carboxylate

C8H14O3S — CID 20712963

IUPACmethyl 4-methoxythiane-3-carboxylate
SMILESCOC(=O)C1CSCCC1OC
InChIInChI=1S/C8H14O3S/c1-10-7-3-4-12-5-6(7)8(9)11-2/h6-7H,3-5H2,1-2H3
InChIKeyFIDDJEKUYFCNNV-UHFFFAOYSA-N
MW190.26 g/mol
LogP0.93
Rot. Bonds2

About methyl 4-methoxythiane-3-carboxylate

methyl 4-methoxythiane-3-carboxylate (PubChem CID 20712963) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is methyl 4-methoxythiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxythiane-3-carboxylate
PubChem CID20712963
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Namemethyl 4-methoxythiane-3-carboxylate
SMILESCOC(=O)C1CSCCC1OC
InChIInChI=1S/C8H14O3S/c1-10-7-3-4-12-5-6(7)8(9)11-2/h6-7H,3-5H2,1-2H3
InChIKeyFIDDJEKUYFCNNV-UHFFFAOYSA-N
XLogP0.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxythiane-3-carboxylate?
The IUPAC name of methyl 4-methoxythiane-3-carboxylate (CID 20712963) is methyl 4-methoxythiane-3-carboxylate.
What is the SMILES notation for methyl 4-methoxythiane-3-carboxylate?
The canonical SMILES for methyl 4-methoxythiane-3-carboxylate is COC(=O)C1CSCCC1OC.
What is the InChIKey of methyl 4-methoxythiane-3-carboxylate?
The InChIKey is FIDDJEKUYFCNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-10-7-3-4-12-5-6(7)8(9)11-2/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 4-methoxythiane-3-carboxylate?
methyl 4-methoxythiane-3-carboxylate has a molecular weight of 190.26 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxythiane-3-carboxylate is sourced from PubChem (CID 20712963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).