3-Thiovitamin D3
[CAS# 98353-78-7]

Identification

• Name: 3-Thiovitamin D3
• Synonyms: (3Z)-3-[(2Z)-2-[1-(1,5-Dimethylhexyl)-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-4-Ylidene]Ethylidene]-4-Methylene-Cyclohexane-1-Thiol; (3Z)-3-[(2Z)-2-[1-(1,5-Dimethylhexyl)-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-4-Ylidene]Ethylidene]-4-Methylene-1-Cyclo
• Molecular Formula: C₂₇H₄₄S
• Molecular Weight: 400.70
• CAS Registry Number: 98353-78-7
• SMILES: C(C(C3C1(C(C(/CCC1)=C\C=C\2C(CCC(S)C2)=C)CC3)C)C)CCC(C)C
• InChI: 1S/C27H44S/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12-,23-13-
• InChIKey: KNKNYIIMSXZCGO-YFBGDSSHSA-N

Properties

• Density: 0.969g/cm³ (Cal.)
• Boiling point: 497.767°C at 760 mmHg (Cal.)
• Flash point: 234.623°C (Cal.)