5',6',7',8'-tetrahydro-3'H-spiro[cyclohexane-1,4'-quinazoline]-2'-thiol

• ChemBase ID: 252085
• Molecular Formular: C13H20N2S
• Molecular Mass: 236.3763
• Monoisotopic Mass: 236.13471965
• SMILES: N1=C(NC2(C3=C1CCCC3)CCCCC2)S
• Canonical SMILES: SC1=NC2=C(C3(N1)CCCCC3)CCCC2
• InChI: InChI=1S/C13H20N2S/c16-12-14-11-7-3-2-6-10(11)13(15-12)8-4-1-5-9-13/h1-9H2,(H2,14,15,16)
• InChIKey: BNFUEZMEJGCGKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5',6',7',8'-tetrahydro-3'H-spiro[cyclohexane-1,4'-quinazoline]-2'-thiol
• IUPAC Traditional name: 5',6',7',8'-tetrahydro-3'H-spiro[cyclohexane-1,4'-quinazoline]-2'-thiol
• Synonyms: 5',6',7',8'-tetrahydro-3'H-spiro[cyclohexane-1,4'-quinazoline]-2'-thiol

Database IDs

• CAS Number: 5579-43-1
• MDL Number: MFCD00719601
• PubChem SID: 164307995
• PubChem CID: 793656

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.8405147
• Log P: 3.8405142
• Molar Refractivity: 70.7915 cm^3
• Polarizability: 27.196236 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 1.5343735
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.840469

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.066

Product Information

• Purity: 95%