methyl 4-hydroxythiane-4-carboxylate

C7H12O3S — CID 62214662

IUPACmethyl 4-hydroxythiane-4-carboxylate
SMILESCOC(=O)C1(O)CCSCC1
InChIInChI=1S/C7H12O3S/c1-10-6(8)7(9)2-4-11-5-3-7/h9H,2-5H2,1H3
InChIKeyFHJYXWHQHWVJCK-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.42
Rot. Bonds1

About methyl 4-hydroxythiane-4-carboxylate

methyl 4-hydroxythiane-4-carboxylate (PubChem CID 62214662) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is methyl 4-hydroxythiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxythiane-4-carboxylate
PubChem CID62214662
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Namemethyl 4-hydroxythiane-4-carboxylate
SMILESCOC(=O)C1(O)CCSCC1
InChIInChI=1S/C7H12O3S/c1-10-6(8)7(9)2-4-11-5-3-7/h9H,2-5H2,1H3
InChIKeyFHJYXWHQHWVJCK-UHFFFAOYSA-N
XLogP0.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxythiane-4-carboxylate?
The IUPAC name of methyl 4-hydroxythiane-4-carboxylate (CID 62214662) is methyl 4-hydroxythiane-4-carboxylate.
What is the SMILES notation for methyl 4-hydroxythiane-4-carboxylate?
The canonical SMILES for methyl 4-hydroxythiane-4-carboxylate is COC(=O)C1(O)CCSCC1.
What is the InChIKey of methyl 4-hydroxythiane-4-carboxylate?
The InChIKey is FHJYXWHQHWVJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-10-6(8)7(9)2-4-11-5-3-7/h9H,2-5H2,1H3.
What are the key properties of methyl 4-hydroxythiane-4-carboxylate?
methyl 4-hydroxythiane-4-carboxylate has a molecular weight of 176.24 g/mol, XLogP of 0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxythiane-4-carboxylate is sourced from PubChem (CID 62214662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).