11-(1H-pyrrol-1-yl)undecane-1-thiol

• ChemBase ID: 143036
• Molecular Formular: C15H27NS
• Molecular Mass: 253.44658
• Monoisotopic Mass: 253.18642087
• SMILES: c1ccn(c1)CCCCCCCCCCCS
• Canonical SMILES: SCCCCCCCCCCCn1cccc1
• InChI: InChI=1S/C15H27NS/c17-15-11-7-5-3-1-2-4-6-8-12-16-13-9-10-14-16/h9-10,13-14,17H,1-8,11-12,15H2
• InChIKey: JJDNIFVXOIKYCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(1H-pyrrol-1-yl)undecane-1-thiol
• IUPAC Traditional name: 11-(pyrrol-1-yl)undecane-1-thiol
• Synonyms: PUT; 1H-Pyrrole-1-undecanethiol; 11-(1H-pyrrol-1-yl)undecane-1-thiol; 11-(1H-吡咯-1-基)十一烷-1-硫醇; 1H-吡咯-1-十一烷硫醇

Database IDs

• CAS Number: 141779-05-7
• MDL Number: MFCD15143664
• PubChem SID: 162237260
• PubChem CID: 19781340

CALCULATED PROPERTIES

• Acid pKa: 10.200824
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 5.5273685
• LogD (pH = 7.4): 5.5267396
• Log P: 5.5273767
• Molar Refractivity: 79.7514 cm^3
• Polarizability: 31.312912 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.928 g/mL at 25 °C
• Refractive Index: n20/D 1.506

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C15H27NS

DETAILS

Sigma Aldrich - 717223

Packaging
1 g in glass bottle