3,4-dihydro-1H-2-benzothiopyran-1-ylmethanamine

• ChemBase ID: 286647
• Molecular Formular: C10H13NS
• Molecular Mass: 179.28192
• Monoisotopic Mass: 179.07687042
• SMILES: c12C(SCCc1cccc2)CN
• Canonical SMILES: NCC1SCCc2c1cccc2
• InChI: InChI=1S/C10H13NS/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4,10H,5-7,11H2
• InChIKey: AHKCFHQFPBRVLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-1H-2-benzothiopyran-1-ylmethanamine
• IUPAC Traditional name: 3,4-dihydro-1H-2-benzothiopyran-1-ylmethanamine
• Synonyms: 3,4-dihydro-1H-2-benzothiopyran-1-ylmethanamine

Database IDs

• MDL Number: MFCD20698414
• PubChem SID: 180672178
• PubChem CID: 12233675

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1066568
• LogD (pH = 7.4): -0.0355831
• Log P: 1.8614367
• Molar Refractivity: 54.6585 cm^3
• Polarizability: 21.506 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.812

Product Information

• Purity: 95%