(S)-N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzene-1-sulfinamide

• ChemBase ID: 139428
• Molecular Formular: C17H18N2OS
• Molecular Mass: 298.40262
• Monoisotopic Mass: 298.11398421
• SMILES: Cc1ccc(cc1)[S@](=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Cc1ccc(cc1)[S@](=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H18N2OS/c1-13-6-8-15(9-7-13)21(20)19-11-10-14-12-18-17-5-3-2-4-16(14)17/h2-9,12,18-19H,10-11H2,1H3/t21-/m0/s1
• InChIKey: GDHYCLNHSKWYMD-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (S)-N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzene-1-sulfinamide
• IUPAC Traditional name: (S)-N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzenesulfinamide
• Synonyms: (S)-N-(-)-p-Tolylsulfinyltryptamine; (S)-N-(-)-对甲苯基亚磺酰基色胺

Database IDs

• CAS Number: 288159-11-5
• MDL Number: MFCD04122692
• PubChem SID: 24881224; 162233676
• PubChem CID: 45053753

CALCULATED PROPERTIES

• Acid pKa: 15.043317
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.210488
• LogD (pH = 7.4): 3.210488
• Log P: 3.210488
• Molar Refractivity: 89.1315 cm^3
• Polarizability: 35.350937 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114 °C(lit.)
• Optical Rotation: [α]20/D -114°, c = 1% in acetone

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C17H18N2OS

DETAILS

Sigma Aldrich - 588512

Packaging
5 g in glass bottle