2-(methylsulfanyl)-4,5-dihydro-1,3-thiazole

• ChemBase ID: 140084
• Molecular Formular: C4H7NS2
• Molecular Mass: 133.23508
• Monoisotopic Mass: 133.00199123
• SMILES: CSC1=NCCS1
• Canonical SMILES: CSC1=NCCS1
• InChI: InChI=1S/C4H7NS2/c1-6-4-5-2-3-7-4/h2-3H2,1H3
• InChIKey: QFGRBBWYHIYNIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-4,5-dihydro-1,3-thiazole
• IUPAC Traditional name: 2-(methylsulfanyl)-4,5-dihydro-1,3-thiazole
• Synonyms: 2-(Methylmercapto)-2-thiazoline; 2-(Methylthio)-2-thiazoline; 2-(甲基巯基)-2-噻唑啉; 2-甲硫基-2-噻唑啉

Database IDs

• CAS Number: 19975-56-5
• EC Number: 243-447-9
• MDL Number: MFCD00005312
• Beilstein Number: 106353
• PubChem SID: 162234328; 24855056
• PubChem CID: 88324

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8249121
• LogD (pH = 7.4): 1.8558171
• Log P: 1.8562257
• Molar Refractivity: 36.8158 cm^3
• Polarizability: 14.275533 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 216-217 °C(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 1.226 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.592(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H7NS2

DETAILS

Sigma Aldrich - 250406

Packaging
10 g in glass bottle