2-(1,3-benzothiazol-2-ylsulfanyl)cyclohex-1-ene-1-carbaldehyde

• ChemBase ID: 228947
• Molecular Formular: C14H13NOS2
• Molecular Mass: 275.38912
• Monoisotopic Mass: 275.04385604
• SMILES: c1(nc2c(s1)cccc2)SC1=C(C=O)CCCC1
• Canonical SMILES: O=CC1=C(CCCC1)Sc1nc2c(s1)cccc2
• InChI: InChI=1S/C14H13NOS2/c16-9-10-5-1-3-7-12(10)17-14-15-11-6-2-4-8-13(11)18-14/h2,4,6,8-9H,1,3,5,7H2
• InChIKey: PKFPGBQIDVVWIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-ylsulfanyl)cyclohex-1-ene-1-carbaldehyde
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-ylsulfanyl)cyclohex-1-ene-1-carbaldehyde
• Synonyms: 2-(Benzothiazol-2-ylsulfanyl)-cyclohex-1-enecarbaldehyde

Database IDs

• MDL Number: MFCD02694629
• PubChem SID: 164284857
• PubChem CID: 2310038

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8580463
• LogD (pH = 7.4): 3.8580565
• Log P: 3.8580565
• Molar Refractivity: 77.0899 cm^3
• Polarizability: 30.69693 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.473

Product Information

• Purity: 95%