1H-Thieno(3,4-d)imidazole-4-pentanoic acid, hexahydro-2-oxo-, 5,5-dioxide, (3aS,4S,6aR)-
Completing data — refresh the page later to see the latest
Basic information
- CAS
40720-05-6- Standard SMILES
O=C(O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O- InChIKey
QPFQYMONYBAUCY-ZKWXMUAHSA-N- Molecular formula
- C10H16N2O5S
- Average molar mass
- 276.31 g/mol
- Monoisotopic mass
- 276.07799261
Overview
Biotin sulfone is a member of the class of biotins that is biotin sulfoxide with a sulfone group replacing the sulfoxide. It has a role as a metabolite. It is a sulfone and a member of biotins. It is functionally related to a biotin sulfoxide.
Names & identifiers
- Preferred name
- 1H-Thieno(3,4-d)imidazole-4-pentanoic acid, hexahydro-2-oxo-, 5,5-dioxide, (3aS,4S,6aR)-
- IUPAC
- 5-[(3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
- English name
- 5-[(1S,2S,5R)-3,3,7-trioxo-3,lambda6-thia-6,8-diazabicyclo[3.3.0]oct-2-yl]pentanoic acid
- Molecular formula
- C10H16N2O5S
- Molecular weight
- 276.31
Names & synonyms
Biotin sulfone40720-05-622451MYQ9X5-[(3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acidCHEBI:74092DTXSID3011245231H-Thieno(3,4-d)imidazole-4-pentanoic acid, hexahydro-2-oxo-, 5,5-dioxide, (3aS,4S,6aR)-1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, 5,5-dioxide, (3aS,4S,6aR)-5-((3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno(3,4-d)imidazol-4-yl)pentanoic acid5-((3aS,4S,6aR)-2,5,5-trioxo-hexahydro-1H-5$l^(6),1,3-(1$l^(6))thieno(3,4-d)imidazolidin-4-yl)pentanoic acid5-[(3aS,4S,6aR)-2,5,5-trioxo-hexahydro-1H-5$l^{6},1,3-[1$l^{6}]thieno[3,4-d]imidazolidin-4-yl]pentanoic acidRefChem:119872
Show more names
Biotin sulfone, 10 mM in DMSOinhibit,Biotin sulfone,Endogenous Metabolite,Inhibitor5-[(1S,2S,5R)-3,3,7-trioxo-3,lambda6-thia-6,8-diazabicyclo[3.3.0]oct-2-yl]pentanoic acid5-[(3aR,6S,6aS)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoic acid
Properties
Computed structural propertiesFilling in
- XLogP
- -0.9
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 455
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 230 °C · >230°C (dec.)
- Boiling point
- 706.7 · 706.7±45.0 °C(Predicted)
- Density
- 1.382 · 1.382±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- Aqueous base (Slightly), DMSO (Slightly, Heated)
- pka
- 4.71 · 4.71±0.10(Predicted)
- form
- Solid
- color
- White to Off-White
- Stability
- Hygroscopic
- FDA UNII
- 22451 MYQ9X · 22451MYQ9X
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Applications
UsesBiotin Sulfone, is derivative of Biotin (B389040), which is a growth factor present in minute amounts in every living cell, and plays an indispensable role in numerous naturally occurring carboxylation reactions.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: A member of the class of biotins that is biotin sulfoxide with a sulfone group replacing the sulfoxide.
Related reactions
1 records
Compound notes
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