6-(methylsulfanyl)-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 140794
• Molecular Formular: C10H10OS
• Molecular Mass: 178.2508
• Monoisotopic Mass: 178.04523594
• SMILES: CSc1ccc2c(c1)C(=O)CC2
• Canonical SMILES: CSc1ccc2c(c1)C(=O)CC2
• InChI: InChI=1S/C10H10OS/c1-12-8-4-2-7-3-5-10(11)9(7)6-8/h2,4,6H,3,5H2,1H3
• InChIKey: NHJZHQRRHNSFCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylsulfanyl)-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-(methylsulfanyl)-2,3-dihydroinden-1-one
• Synonyms: 2,3-Dihydro-6-(methylthio)-1H-inden-1-one; 6-(Methylthio)-1-indanone; 6-(METHYLTHIO)-1-INDANONE; 2,3-二氢-6-(甲硫基)-1H-茚-1-酮; 6-(甲硫基)-1-茚酮

Database IDs

• CAS Number: 138485-82-2
• MDL Number: MFCD08276783
• PubChem SID: 24883706; 162235034
• PubChem CID: 15120785

CALCULATED PROPERTIES

• Acid pKa: 16.107096
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4647732
• LogD (pH = 7.4): 2.4647732
• Log P: 2.4647732
• Molar Refractivity: 52.4846 cm^3
• Polarizability: 20.05938 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-109 °C

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C10H10OS

DETAILS

Sigma Aldrich - 656143

Packaging
1 g in glass bottle