7-thiabicyclo[4.1.0]heptane

• ChemBase ID: 108259
• Molecular Formular: C6H10S
• Molecular Mass: 114.2086
• Monoisotopic Mass: 114.05032132
• SMILES: C1CCC2SC2C1
• Canonical SMILES: C1CCC2C(C1)S2
• InChI: InChI=1S/C6H10S/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2
• InChIKey: PQWJNIJNYRPOAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-thiabicyclo[4.1.0]heptane
• IUPAC Traditional name: 7-thiabicyclo[4.1.0]heptane
• Synonyms: CYCLOHEXENE SULFIDE; 7-Thiabicyclo[4.1.0]heptane; Cyclohexene sulfide; 硫化环己烯; 环己硫醚

Database IDs

• CAS Number: 286-28-2
• EC Number: 206-008-2
• MDL Number: MFCD00005163
• PubChem SID: 24892307; 162095132
• PubChem CID: 9247

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8955042
• LogD (pH = 7.4): 1.8955042
• Log P: 1.8955042
• Molar Refractivity: 33.3569 cm^3
• Polarizability: 13.39238 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55-58 °C/12 mmHg(lit.)
• Flash Point: 122 °F; 50 °C
• Refractive Index: n20/D 1.527(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 85%
• Grade: technical grade
• Empirical Formula (Hill Notation): C6H10S

DETAILS

MP Biomedicals - 05206705

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C102601

Packaging
5 g in glass bottle