1-methyl-3-propyltrisulfane

• ChemBase ID: 142452
• Molecular Formular: C4H10S3
• Molecular Mass: 154.3172
• Monoisotopic Mass: 153.99446332
• SMILES: CCCSSSC
• Canonical SMILES: CCCSSSC
• InChI: InChI=1S/C4H10S3/c1-3-4-6-7-5-2/h3-4H2,1-2H3
• InChIKey: ZOYASYRPGHCQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-propyltrisulfane
• IUPAC Traditional name: 1-methyl-3-propyltrisulfane
• Synonyms: Methyl propyl trisulfide; 甲基丙基三硫醚

Database IDs

• CAS Number: 17619-36-2
• MDL Number: MFCD00040073
• PubChem SID: 162236681
• PubChem CID: 5319765
• FEMA ID: 3308
• Flavis Number: 12.02

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7981603
• LogD (pH = 7.4): 2.7981603
• Log P: 2.7981603
• Molar Refractivity: 42.1478 cm^3
• Polarizability: 17.375784 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 168.8 °F; 76 °C
• Density: 1.107 g/mL at 25 °C
• Refractive Index: n20/D 1.566

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-52/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H412
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 50%
• Grade: FG
• Empirical Formula (Hill Notation): C4H10S3

DETAILS

Sigma Aldrich - W330829

Packaging
1 kg in aluminum bottle
1 sample in glass bottle
100 g in aluminum bottle