2-methylsulfanylfuro[2,3-d]pyrimidine-6-thiol

C7H6N2OS2 — CID 89226429

IUPAC2-methylsulfanylfuro[2,3-d]pyrimidine-6-thiol
SMILESCSc1ncc2cc(S)oc2n1
InChIInChI=1S/C7H6N2OS2/c1-12-7-8-3-4-2-5(11)10-6(4)9-7/h2-3,11H,1H3
InChIKeyKCYJVFZKFUPUPT-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.23
Rot. Bonds1

About 2-methylsulfanylfuro[2,3-d]pyrimidine-6-thiol

2-methylsulfanylfuro[2,3-d]pyrimidine-6-thiol (PubChem CID 89226429) has the molecular formula C7H6N2OS2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-methylsulfanylfuro[2,3-d]pyrimidine-6-thiol.

Molecular Properties

Compound Name2-methylsulfanylfuro[2,3-d]pyrimidine-6-thiol
PubChem CID89226429
Molecular FormulaC7H6N2OS2
Molecular Weight198.27 g/mol
Exact Mass197.99
IUPAC Name2-methylsulfanylfuro[2,3-d]pyrimidine-6-thiol
SMILESCSc1ncc2cc(S)oc2n1
InChIInChI=1S/C7H6N2OS2/c1-12-7-8-3-4-2-5(11)10-6(4)9-7/h2-3,11H,1H3
InChIKeyKCYJVFZKFUPUPT-UHFFFAOYSA-N
XLogP2.23
TPSA38.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-methylsulfanylfuro[2,3-d]pyrimidine-6-thiol?
The IUPAC name of 2-methylsulfanylfuro[2,3-d]pyrimidine-6-thiol (CID 89226429) is 2-methylsulfanylfuro[2,3-d]pyrimidine-6-thiol.
What is the SMILES notation for 2-methylsulfanylfuro[2,3-d]pyrimidine-6-thiol?
The canonical SMILES for 2-methylsulfanylfuro[2,3-d]pyrimidine-6-thiol is CSc1ncc2cc(S)oc2n1.
What is the InChIKey of 2-methylsulfanylfuro[2,3-d]pyrimidine-6-thiol?
The InChIKey is KCYJVFZKFUPUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2OS2/c1-12-7-8-3-4-2-5(11)10-6(4)9-7/h2-3,11H,1H3.
What are the key properties of 2-methylsulfanylfuro[2,3-d]pyrimidine-6-thiol?
2-methylsulfanylfuro[2,3-d]pyrimidine-6-thiol has a molecular weight of 198.27 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylfuro[2,3-d]pyrimidine-6-thiol is sourced from PubChem (CID 89226429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).