[(3,4-dihydro-2H-1-benzopyran-3-yl)amino]thiol

• ChemBase ID: 812934
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: N(C1COc2ccccc2C1)S
• Canonical SMILES: SNC1COc2c(C1)cccc2
• InChI: InChI=1S/C9H11NOS/c12-10-8-5-7-3-1-2-4-9(7)11-6-8/h1-4,8,10,12H,5-6H2
• InChIKey: FFOALSVOUZQBDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dihydro-2H-1-benzopyran-3-yl)amino]thiol
• IUPAC Traditional name: 3,4-dihydro-2H-1-benzopyran-3-ylaminothiol
• Synonyms: THIOCHROMAN-3-YLAMINE

Database IDs

• CAS Number: 124499-23-6

CALCULATED PROPERTIES

• Log P: 1.9724659
• Molar Refractivity: 59.6994 cm^3
• Polarizability: 20.292433 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.468493
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8574473
• LogD (pH = 7.4): 1.9704063

PROPERTIES

Product Information

• Purity: 98%