(potassiosulfanyl)(propan-2-yloxy)methanethione

• ChemBase ID: 139918
• Molecular Formular: C4H7KOS2
• Molecular Mass: 174.32608
• Monoisotopic Mass: 173.95753852
• SMILES: CC(C)OC(=S)S[K]
• Canonical SMILES: [K]SC(=S)OC(C)C
• InChI: InChI=1S/C4H8OS2.K/c1-3(2)5-4(6)7;/h3H,1-2H3,(H,6,7);/q;+1/p-1
• InChIKey: ZMWBGRXFDPJFGC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (potassiosulfanyl)(propan-2-yloxy)methanethione
• IUPAC Traditional name: isopropoxy(potassiosulfanyl)methanethione
• Synonyms: O-Isopropylxanthic acid potassium salt; O-异丙基黄原酸 钾盐

Database IDs

• CAS Number: 140-92-1
• EC Number: 205-441-4
• MDL Number: MFCD00004930
• PubChem SID: 162234165; 24856759
• PubChem CID: 10931938

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9017
• LogD (pH = 7.4): 0.9017
• Log P: 0.9017
• Molar Refractivity: 36.9413 cm^3
• Polarizability: 17.502241 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 °C (dec.)(lit.)

Safety Information

• RTECS: FG1581300
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (CH3)2CHOCS2K

DETAILS

Sigma Aldrich - 277398

Packaging
5 g in glass bottle