O-[6-(furan-2-yl)-7H-purin-2-yl] methanethioate

C10H6N4O2S — CID 87502540

IUPACO-[6-(furan-2-yl)-7H-purin-2-yl] methanethioate
SMILESS=COc1nc(-c2ccco2)c2[nH]cnc2n1
InChIInChI=1S/C10H6N4O2S/c17-5-16-10-13-7(6-2-1-3-15-6)8-9(14-10)12-4-11-8/h1-5H,(H,11,12,13,14)
InChIKeyLHQRGYHGIHDXFS-UHFFFAOYSA-N
MW246.25 g/mol
LogP1.95
Rot. Bonds3

About O-[6-(furan-2-yl)-7H-purin-2-yl] methanethioate

O-[6-(furan-2-yl)-7H-purin-2-yl] methanethioate (PubChem CID 87502540) has the molecular formula C10H6N4O2S and a molecular weight of 246.25 g/mol. Its IUPAC name is O-[6-(furan-2-yl)-7H-purin-2-yl] methanethioate.

Molecular Properties

Compound NameO-[6-(furan-2-yl)-7H-purin-2-yl] methanethioate
PubChem CID87502540
Molecular FormulaC10H6N4O2S
Molecular Weight246.25 g/mol
Exact Mass246.02
IUPAC NameO-[6-(furan-2-yl)-7H-purin-2-yl] methanethioate
SMILESS=COc1nc(-c2ccco2)c2[nH]cnc2n1
InChIInChI=1S/C10H6N4O2S/c17-5-16-10-13-7(6-2-1-3-15-6)8-9(14-10)12-4-11-8/h1-5H,(H,11,12,13,14)
InChIKeyLHQRGYHGIHDXFS-UHFFFAOYSA-N
XLogP1.95
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze O-[6-(furan-2-yl)-7H-purin-2-yl] methanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of O-[6-(furan-2-yl)-7H-purin-2-yl] methanethioate?
The IUPAC name of O-[6-(furan-2-yl)-7H-purin-2-yl] methanethioate (CID 87502540) is O-[6-(furan-2-yl)-7H-purin-2-yl] methanethioate.
What is the SMILES notation for O-[6-(furan-2-yl)-7H-purin-2-yl] methanethioate?
The canonical SMILES for O-[6-(furan-2-yl)-7H-purin-2-yl] methanethioate is S=COc1nc(-c2ccco2)c2[nH]cnc2n1.
What is the InChIKey of O-[6-(furan-2-yl)-7H-purin-2-yl] methanethioate?
The InChIKey is LHQRGYHGIHDXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O2S/c17-5-16-10-13-7(6-2-1-3-15-6)8-9(14-10)12-4-11-8/h1-5H,(H,11,12,13,14).
What are the key properties of O-[6-(furan-2-yl)-7H-purin-2-yl] methanethioate?
O-[6-(furan-2-yl)-7H-purin-2-yl] methanethioate has a molecular weight of 246.25 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[6-(furan-2-yl)-7H-purin-2-yl] methanethioate is sourced from PubChem (CID 87502540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).