S-[(5-pyridin-3-ylfuran-2-yl)methyl] ethanethioate

C12H11NO2S — CID 11993872

IUPACS-[(5-pyridin-3-ylfuran-2-yl)methyl] ethanethioate
SMILESCC(=O)SCc1ccc(-c2cccnc2)o1
InChIInChI=1S/C12H11NO2S/c1-9(14)16-8-11-4-5-12(15-11)10-3-2-6-13-7-10/h2-7H,8H2,1H3
InChIKeyRZXSREPAAUXUKM-UHFFFAOYSA-N
MW233.29 g/mol
LogP3.12
Rot. Bonds3

About S-[(5-pyridin-3-ylfuran-2-yl)methyl] ethanethioate

S-[(5-pyridin-3-ylfuran-2-yl)methyl] ethanethioate (PubChem CID 11993872) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is S-[(5-pyridin-3-ylfuran-2-yl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(5-pyridin-3-ylfuran-2-yl)methyl] ethanethioate
PubChem CID11993872
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC NameS-[(5-pyridin-3-ylfuran-2-yl)methyl] ethanethioate
SMILESCC(=O)SCc1ccc(-c2cccnc2)o1
InChIInChI=1S/C12H11NO2S/c1-9(14)16-8-11-4-5-12(15-11)10-3-2-6-13-7-10/h2-7H,8H2,1H3
InChIKeyRZXSREPAAUXUKM-UHFFFAOYSA-N
XLogP3.12
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(5-pyridin-3-ylfuran-2-yl)methyl] ethanethioate?
The IUPAC name of S-[(5-pyridin-3-ylfuran-2-yl)methyl] ethanethioate (CID 11993872) is S-[(5-pyridin-3-ylfuran-2-yl)methyl] ethanethioate.
What is the SMILES notation for S-[(5-pyridin-3-ylfuran-2-yl)methyl] ethanethioate?
The canonical SMILES for S-[(5-pyridin-3-ylfuran-2-yl)methyl] ethanethioate is CC(=O)SCc1ccc(-c2cccnc2)o1.
What is the InChIKey of S-[(5-pyridin-3-ylfuran-2-yl)methyl] ethanethioate?
The InChIKey is RZXSREPAAUXUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-9(14)16-8-11-4-5-12(15-11)10-3-2-6-13-7-10/h2-7H,8H2,1H3.
What are the key properties of S-[(5-pyridin-3-ylfuran-2-yl)methyl] ethanethioate?
S-[(5-pyridin-3-ylfuran-2-yl)methyl] ethanethioate has a molecular weight of 233.29 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(5-pyridin-3-ylfuran-2-yl)methyl] ethanethioate is sourced from PubChem (CID 11993872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).