thiane

• ChemBase ID: 110489
• Molecular Formular: C5H10S
• Molecular Mass: 102.1979
• Monoisotopic Mass: 102.05032132
• SMILES: C1CCSCC1
• Canonical SMILES: C1CCCSC1
• InChI: InChI=1S/C5H10S/c1-2-4-6-5-3-1/h1-5H2
• InChIKey: YPWFISCTZQNZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiane
• IUPAC Traditional name: thiane
• Synonyms: Tetrahydrothiopyran; Pentamethylene sulfide; PENTAMETHYLENE SULFIDE; Tetrahydro-2H-thiopyran; Thiane; Pentamethylene sulfide; Thiane; Tetrahydrothiopyran; 四氢硫代噻喃

Database IDs

• CAS Number: 1613-51-0
• EC Number: 216-561-1
• MDL Number: MFCD00006662
• Beilstein Number: 102437
• PubChem SID: 162095898
• PubChem CID: 15367
• Wikipedia Title: Thiane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8663898
• LogD (pH = 7.4): 1.8663898
• Log P: 1.8663898
• Molar Refractivity: 31.1321 cm^3
• Polarizability: 12.280523 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-142 °C(lit.); 140-142°C
• Flash Point: 21°C(69°F); 69.8 °F
• Density: 0.985 g/mL at 25 °C(lit.); 0.988
• Refractive Index: 1.5060; n20/D 1.506(lit.)

Safety Information

• UN Number: UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 10
• Safety Statements: 16-23
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210; P210-P261
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C5H10S

DETAILS

MP Biomedicals - 05215242

MP Biomedicals Rare Chemical collection