Biotin Sulfone, min.98% (NMR)

Name: Biotin Sulfone
Brand: Chempure
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CAS Number

40720-05-6

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IUPAC name	5-[(3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
inchi	InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
inchi key	QPFQYMONYBAUCY-ZKWXMUAHSA-N
molecular formula	C10H16N2O5S
synonyms	Biotin sulfone 40720-05-6 5-[(3as,4s,6ar)-5,5-dioxido-2-oxohexahydro-1h-thieno[3,4-d]imidazol-4-yl]pentanoic acid 5,5-dioxide Biotin 22451MYQ9X
Compound Description	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 member of biotins and a sulfone. It is functionally related to a biotin sulfoxide. Biotin sulfone has been reported in Trypanosoma brucei with data available.

Computed Properties

Molecular Weight:	276.31 g/mol
XLogP3:	-0.9
Hydrogen Bond Donor Count:	3
Hydrogen Bond Acceptor Count:	5
Rotatable Bond Count:	5
Exact Mass:	276.07799279 g/mol
Monoisotopic Mass:	276.07799279 g/mol
Topological Polar Surface Area:	121 Å²
Heavy Atom Count:	18
Formal Charge:	0
Complexity:	455
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	3
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

hazard signal	Warning
hazard classes and categories	Skin Irrit. 2 (100%) Eye Irrit. 2A (100%) STOT SE 3 (100%)
precautionary statement codes	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
hazard statements	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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Product No: DT8042

Biotin Sulfone, min.98% (NMR)

Product No: DT8042

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