5-chloro-10,13-dioxa-4-thia-6-azatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene

• ChemBase ID: 113821
• Molecular Formular: C9H6ClNO2S
• Molecular Mass: 227.66744
• Monoisotopic Mass: 226.98077712
• SMILES: n1c(sc2c1cc1c(c2)OCCO1)Cl
• Canonical SMILES: Clc1nc2c(s1)cc1c(c2)OCCO1
• InChI: InChI=1S/C9H6ClNO2S/c10-9-11-5-3-6-7(4-8(5)14-9)13-2-1-12-6/h3-4H,1-2H2
• InChIKey: BUTRPUXKRPRXLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-10,13-dioxa-4-thia-6-azatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraene
• IUPAC Traditional name: 5-chloro-10,13-dioxa-4-thia-6-azatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraene
• Synonyms: 2-Chloro-6,7-dihydro[1,4]dioxino[2,3-f][1,3]benzothiazole

Database IDs

• MDL Number: MFCD04971836
• PubChem SID: 162100182
• PubChem CID: 2771063

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5406065
• LogD (pH = 7.4): 2.5406184
• Log P: 2.5406187
• Molar Refractivity: 53.112 cm^3
• Polarizability: 21.94798 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.545

Product Information

• Purity: 95+%