methyl 5-(3-methylidenepiperidin-1-yl)sulfanylfuran-2-carboxylate

C12H15NO3S — CID 143526784

IUPACmethyl 5-(3-methylidenepiperidin-1-yl)sulfanylfuran-2-carboxylate
SMILESC=C1CCCN(Sc2ccc(C(=O)OC)o2)C1
InChIInChI=1S/C12H15NO3S/c1-9-4-3-7-13(8-9)17-11-6-5-10(16-11)12(14)15-2/h5-6H,1,3-4,7-8H2,2H3
InChIKeyOKKBOHQOAZFOAA-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.73
Rot. Bonds3

About methyl 5-(3-methylidenepiperidin-1-yl)sulfanylfuran-2-carboxylate

methyl 5-(3-methylidenepiperidin-1-yl)sulfanylfuran-2-carboxylate (PubChem CID 143526784) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl 5-(3-methylidenepiperidin-1-yl)sulfanylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-methylidenepiperidin-1-yl)sulfanylfuran-2-carboxylate
PubChem CID143526784
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Namemethyl 5-(3-methylidenepiperidin-1-yl)sulfanylfuran-2-carboxylate
SMILESC=C1CCCN(Sc2ccc(C(=O)OC)o2)C1
InChIInChI=1S/C12H15NO3S/c1-9-4-3-7-13(8-9)17-11-6-5-10(16-11)12(14)15-2/h5-6H,1,3-4,7-8H2,2H3
InChIKeyOKKBOHQOAZFOAA-UHFFFAOYSA-N
XLogP2.73
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-methylidenepiperidin-1-yl)sulfanylfuran-2-carboxylate?
The IUPAC name of methyl 5-(3-methylidenepiperidin-1-yl)sulfanylfuran-2-carboxylate (CID 143526784) is methyl 5-(3-methylidenepiperidin-1-yl)sulfanylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-(3-methylidenepiperidin-1-yl)sulfanylfuran-2-carboxylate?
The canonical SMILES for methyl 5-(3-methylidenepiperidin-1-yl)sulfanylfuran-2-carboxylate is C=C1CCCN(Sc2ccc(C(=O)OC)o2)C1.
What is the InChIKey of methyl 5-(3-methylidenepiperidin-1-yl)sulfanylfuran-2-carboxylate?
The InChIKey is OKKBOHQOAZFOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9-4-3-7-13(8-9)17-11-6-5-10(16-11)12(14)15-2/h5-6H,1,3-4,7-8H2,2H3.
What are the key properties of methyl 5-(3-methylidenepiperidin-1-yl)sulfanylfuran-2-carboxylate?
methyl 5-(3-methylidenepiperidin-1-yl)sulfanylfuran-2-carboxylate has a molecular weight of 253.32 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-methylidenepiperidin-1-yl)sulfanylfuran-2-carboxylate is sourced from PubChem (CID 143526784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).