2,2,5,5-tetramethyl-3-(sulfanylmethyl)-2,5-dihydro-1H-pyrrol-1-ol

• ChemBase ID: 5843
• Molecular Formular: C9H17NOS
• Molecular Mass: 187.30238
• Monoisotopic Mass: 187.10308517
• SMILES: ON1C(C=C(CS)C1(C)C)(C)C
• Canonical SMILES: SCC1=CC(N(C1(C)C)O)(C)C
• InChI: InChI=1S/C9H17NOS/c1-8(2)5-7(6-12)9(3,4)10(8)11/h5,11-12H,6H2,1-4H3
• InChIKey: ZRRNXPDUICGIEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,5,5-tetramethyl-3-(sulfanylmethyl)-2,5-dihydro-1H-pyrrol-1-ol
• IUPAC Traditional name: 2,2,5,5-tetramethyl-3-(sulfanylmethyl)pyrrol-1-ol
• Synonyms: 2,2,5,5-TETRAMETHYL-3-(SULFANYLMETHYL)-2,5-DIHYDRO-1H-PYRROL-1-OL

Database IDs

• PubChem SID: 160969270; 99444688
• PubChem CID: 448332

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.953088
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3891102
• LogD (pH = 7.4): 1.3880999
• Log P: 1.3892274
• Molar Refractivity: 55.0069 cm^3
• Polarizability: 21.540642 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.64
• LOG S: -2.1
• Solubility (Water): 1.49e+00 g/l

DETAILS

DrugBank - DB08217

Drug information: experimental