methyl 6-(sulfanylmethyl)oxane-3-carboxylate

C8H14O3S — CID 134606537

IUPACmethyl 6-(sulfanylmethyl)oxane-3-carboxylate
SMILESCOC(=O)C1CCC(CS)OC1
InChIInChI=1S/C8H14O3S/c1-10-8(9)6-2-3-7(5-12)11-4-6/h6-7,12H,2-5H2,1H3
InChIKeyALBIOLMRMLAGRB-UHFFFAOYSA-N
MW190.26 g/mol
LogP0.88
Rot. Bonds2

About methyl 6-(sulfanylmethyl)oxane-3-carboxylate

methyl 6-(sulfanylmethyl)oxane-3-carboxylate (PubChem CID 134606537) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is methyl 6-(sulfanylmethyl)oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(sulfanylmethyl)oxane-3-carboxylate
PubChem CID134606537
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Namemethyl 6-(sulfanylmethyl)oxane-3-carboxylate
SMILESCOC(=O)C1CCC(CS)OC1
InChIInChI=1S/C8H14O3S/c1-10-8(9)6-2-3-7(5-12)11-4-6/h6-7,12H,2-5H2,1H3
InChIKeyALBIOLMRMLAGRB-UHFFFAOYSA-N
XLogP0.88
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(sulfanylmethyl)oxane-3-carboxylate?
The IUPAC name of methyl 6-(sulfanylmethyl)oxane-3-carboxylate (CID 134606537) is methyl 6-(sulfanylmethyl)oxane-3-carboxylate.
What is the SMILES notation for methyl 6-(sulfanylmethyl)oxane-3-carboxylate?
The canonical SMILES for methyl 6-(sulfanylmethyl)oxane-3-carboxylate is COC(=O)C1CCC(CS)OC1.
What is the InChIKey of methyl 6-(sulfanylmethyl)oxane-3-carboxylate?
The InChIKey is ALBIOLMRMLAGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-10-8(9)6-2-3-7(5-12)11-4-6/h6-7,12H,2-5H2,1H3.
What are the key properties of methyl 6-(sulfanylmethyl)oxane-3-carboxylate?
methyl 6-(sulfanylmethyl)oxane-3-carboxylate has a molecular weight of 190.26 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(sulfanylmethyl)oxane-3-carboxylate is sourced from PubChem (CID 134606537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).