{[3,3-bis(phenylsulfanyl)prop-2-en-1-yl]sulfanyl}benzene

• ChemBase ID: 137114
• Molecular Formular: C21H18S3
• Molecular Mass: 366.56262
• Monoisotopic Mass: 366.05706358
• SMILES: c1ccc(cc1)SC/C=C(\Sc1ccccc1)/Sc1ccccc1
• Canonical SMILES: c1ccc(cc1)SC/C=C(\Sc1ccccc1)/Sc1ccccc1
• InChI: InChI=1S/C21H18S3/c1-4-10-18(11-5-1)22-17-16-21(23-19-12-6-2-7-13-19)24-20-14-8-3-9-15-20/h1-16H,17H2
• InChIKey: XBMCYJDHTDKVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3,3-bis(phenylsulfanyl)prop-2-en-1-yl]sulfanyl}benzene
• IUPAC Traditional name: {[3,3-bis(phenylsulfanyl)prop-2-en-1-yl]sulfanyl}benzene
• Synonyms: 1,1,3-Tris(phenylthio)-1-propene; 1,1,3-三(苯硫基)-1-丙烯

Database IDs

• CAS Number: 102070-37-1
• MDL Number: MFCD00013314
• PubChem SID: 162231379
• PubChem CID: 4048974

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.4734178
• LogD (pH = 7.4): 7.4734178
• Log P: 7.4734178
• Molar Refractivity: 122.6914 cm^3
• Polarizability: 44.058205 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 200 °C/0.1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.188 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.6704(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: (C6H5S)2C=CHCH2SC6H5