4,5-bis(propan-2-ylsulfanyl)benzene-1,2-dicarbothialdehyde; bis(ethane)

• ChemBase ID: 296040
• Molecular Formular: C18H30S4
• Molecular Mass: 374.6908
• Monoisotopic Mass: 374.12303496
• SMILES: CC.CC.CC(C)Sc1cc(c(cc1SC(C)C)C=S)C=S
• Canonical SMILES: S=Cc1cc(SC(C)C)c(cc1C=S)SC(C)C.CC.CC
• InChI: InChI=1S/C14H18S4.2C2H6/c1-9(2)17-13-5-11(7-15)12(8-16)6-14(13)18-10(3)4;2*1-2/h5-10H,1-4H3;2*1-2H3
• InChIKey: GITZCAVOOALFEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-bis(propan-2-ylsulfanyl)benzene-1,2-dicarbothialdehyde; bis(ethane)
• IUPAC Traditional name: 4,5-bis(isopropylsulfanyl)benzene-1,2-dicarbothialdehyde; bis(ethane)
• Synonyms: 1,2,4,5-Tetra(isopropylthio)benzene; 1,2,4,5-Tetrakis(isopropylthio)benzene; 1,2,4,5-四异丙基硫苯

Database IDs

• CAS Number: 74542-69-1
• MDL Number: MFCD04039784
• PubChem SID: 180681571
• PubChem CID: 73995078

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.447842
• LogD (pH = 7.4): 6.447842
• Log P: 6.447842
• Molar Refractivity: 99.381 cm^3
• Polarizability: 38.091206 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 76-78°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%