3-Thiovitamin D3
TL;DR: 3-Thiovitamin D3 (CAS 98353-78-7) is a chemical compound with molecular formula C27H44S and molecular weight 400.32 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3Z)-3-[(2Z)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1-thiol
Also Known As: 3beta-Thiocholecalciferol, 3-Thiovitamin D3, 3 beta-thiocholecalciferol, (3Z)-3-[(2Z)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1-thiol, 9,10-Secocholesta-5,7,10(19)-triene-3-thiol, (3beta,5Z,7E)-
| Molecular Formula | C27H44S |
|---|---|
| Molecular Weight | 400.32 g/mol |
| LogP | 8.5565 |
| Topological Polar Surface Area | 0.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 6 |
| Exact Mass | 400.31638 |
| Heavy Atoms | 28 |
| Complexity | 609.75183 |
Chemical Identifiers
| CAS Number | 98353-78-7 |
|---|---|
| SMILES | CC(C)CCCC(C)C1CCC\2C1(CCC/C2=C/C=C\3/CC(CCC3=C)S)C |
Product Overview
3-Thiovitamin D3 (CAS 98353-78-7), with molecular formula C27H44S and molecular weight 400.32 g/mol. IUPAC: (3Z)-3-[(2Z)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1-thiol.
Chemical Property Profile of 3-Thiovitamin D3
Property Insights of 3-Thiovitamin D3
The XLogP value of 8.5565 indicates that 3-Thiovitamin D3 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 0.0 Ų, 3-Thiovitamin D3 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Thiovitamin D3 has 1 hydrogen bond donor(s) and 1 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Thiovitamin D3?
The CAS number of 3-Thiovitamin D3 is 98353-78-7.
What is the molecular formula of 3-Thiovitamin D3?
The molecular formula of 3-Thiovitamin D3 is C27H44S.
What is the molecular weight of 3-Thiovitamin D3?
The molecular weight of 3-Thiovitamin D3 is 400.32 g/mol.
Where can I buy 3-Thiovitamin D3?
You can request a quote for 3-Thiovitamin D3 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Thiovitamin D3?
Yes, KEHONG BIO provides custom synthesis services for 3-Thiovitamin D3 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.