Basic information
- CAS
1249-81-6- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](S)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
QGVQZRDQPDLHHV-DPAQBDIFSA-N- Molecular formula
- C27H46S
- Average molar mass
- 402.7 g/mol
- Monoisotopic mass
- 402.33202247
Names & identifiers
- Preferred name
- Thiocholesterol
- IUPAC
- (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol
- English name
- Thiocholesterol
- Molecular formula
- C27H46S
- Molecular weight
- 402.72
Names & synonyms
Thiocholesterol1249-81-6Cholest-5-ene-3-thiol, (3beta)-DTXSID80883671RefChem:189445DTXCID201023178215-003-4Cholesteryl mercaptanCholest-5-ene-3b-thiolCholest-5-ene-3beta-thiolCholest-5-ene-3-thiol, (3.beta.)-(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol
Show more names
5-cholestene-3β-thiolCholest-5-ene-3β-thiolCholest-5-ene-3.β.-thiol5-CHOLESTEN-3ALPHA-THIOLCholest-5-ene-3-thiol, (3β)-THIOCHOLESTEROL SEALED AMPULE
Cholest-5-ene-3.beta.-thiolThiolcholesterolNSC-137837EINECS 215-003-4NSC 137837AI3-24121Cholest-5-ene-3-thiol #Cholest-5-ene-3|_-thiol
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 9.5
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 591
Physicochemical properties
- Melting point
- 97 · 97-99 °C (lit.)
- Boiling point
- 482.4 · 482.4±24.0 °C(Predicted)
- Density
- 0.98 · 0.98±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), Dichloromethane (Slightly), Methanol (Slightly)
- pka
- 10.71 · 10.71±0.70(Predicted)
- form
- Solid
- color
- White to Off-White
- optical activity
- 20 · [α]20/D 23°, c = 1 in chloroform
- Stability
- Air Sensitive
- InChIKey
- QGVQZRDQPDLHHV-DPAQBDIFSA-N
- SMILES
- CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](S)CC[C@]4(C)[C@H]3CC[C@]12C
- LogP
- 11.33 · 11.330 (est)
- EPA Substance Registry System
- -5 · Cholest-5-ene-3-thiol, (3.beta.)- (1249-81-6)
- UNSPSC Code
- 12352002 · 12352002
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationCholest-5-ene-3-thiol, (3.beta.)-: INACTIVE
Applications
UsesThiocholesterol is a compound used in biological cross-linking and membrane studies.
General DescriptionThiocholesterol is a lipid similar to cholesterol except that the hydroxyl group is replaced with thiol group.
Suppliers15 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
江苏星科元信息科技有限公司400-605-7200 15335295587 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
Related reactions
3 records
Compound notes
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