8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dithione

• ChemBase ID: 231597
• Molecular Formular: C10H10N2S3
• Molecular Mass: 254.3948
• Monoisotopic Mass: 254.00061133
• SMILES: c12c(c(=S)[nH]c(=S)[nH]1)c1c(s2)CCCC1
• Canonical SMILES: S=c1[nH]c2sc3c(c2c(=S)[nH]1)CCCC3
• InChI: InChI=1S/C10H10N2S3/c13-8-7-5-3-1-2-4-6(5)15-9(7)12-10(14)11-8/h1-4H2,(H2,11,12,13,14)
• InChIKey: RFLZZNSIZFIULO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7)-diene-3,5-dithione
• IUPAC Traditional name: 8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7)-diene-3,5-dithione
• Synonyms: 5,6,7,8-Tetrahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidine-2,4-dithione

Database IDs

• CAS Number: 37471-07-1
• MDL Number: MFCD01557790
• PubChem SID: 164287507
• PubChem CID: 840128

CALCULATED PROPERTIES

• Acid pKa: 5.4004292
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 4.3805513
• LogD (pH = 7.4): 3.4804397
• Log P: 4.7078185
• Molar Refractivity: 73.4439 cm^3
• Polarizability: 27.35168 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.251

Product Information

• Purity: 95%