(1S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-2-thiol

• ChemBase ID: 150126
• Molecular Formular: C10H18S
• Molecular Mass: 170.31492
• Monoisotopic Mass: 170.11292158
• SMILES: CC1([C@@H]2CCC([C@H]1C2)(C)S)C
• Canonical SMILES: CC1(S)CC[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C10H18S/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10?/m1/s1
• InChIKey: ZPUCQOXKFCVYGL-HHCGNCNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-2-thiol
• IUPAC Traditional name: (1S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-2-thiol
• Synonyms: Pinanyl mercaptan; 2-,3-,10-Mercaptopinane, mixture of isomers; 蒎烷硫醇; 2-,3-,10-巯基蒎烷

Database IDs

• CAS Number: 23832-18-0
• EC Number: 245-900-6
• MDL Number: MFCD00213571
• PubChem SID: 24901743; 162244288
• PubChem CID: 71311443
• FEMA ID: 3503
• Council of Europe Number: 2332
• Flavis Number: 12.141

CALCULATED PROPERTIES

• Acid pKa: 9.929185
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.9358323
• LogD (pH = 7.4): 2.9346573
• Log P: 2.9358473
• Molar Refractivity: 51.6814 cm^3
• Polarizability: 20.76887 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142 °C/20 mmHg(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 0.98 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5(lit.)
• Organoleptic: grapefruit; citrus; sulfurous

Safety Information

• German water hazard class: 3

Pharmacology Properties

• Allergens: no known allergens, no known allergens

Product Information

• Purity: 95%
• Grade: Kosher
• Empirical Formula (Hill Notation): C10H18S

DETAILS

Sigma Aldrich - W350303

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle