10,14-dioxa-4,6-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4,7-tetraene-5-thiol

• ChemBase ID: 122619
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: n1c([nH]c2c1cc1c(c2)OCCCO1)S
• Canonical SMILES: Sc1nc2c([nH]1)cc1c(c2)OCCCO1
• InChI: InChI=1S/C10H10N2O2S/c15-10-11-6-4-8-9(5-7(6)12-10)14-3-1-2-13-8/h4-5H,1-3H2,(H2,11,12,15)
• InChIKey: OFJYDOHABMNROX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,14-dioxa-4,6-diazatricyclo[7.5.0.0^3,^7]tetradeca-1(9),2,4,7-tetraene-5-thiol
• IUPAC Traditional name: 10,14-dioxa-4,6-diazatricyclo[7.5.0.0^3,^7]tetradeca-1(9),2,4,7-tetraene-5-thiol
• Synonyms: 1,6,7,8-tetrahydro-[1,4]dioxepino[2',3':4,5]benzo[1,2-d]imidazole-2-thiol

Database IDs

• PubChem SID: 162216972
• PubChem CID: 4421317

CALCULATED PROPERTIES

• Acid pKa: 7.7262597
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.433538
• LogD (pH = 7.4): 1.4466844
• Log P: 1.6100534
• Molar Refractivity: 58.2744 cm^3
• Polarizability: 23.84884 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true