Basic information
- CAS
21668-81-5- Standard SMILES
N=C(N)SCCCS(=O)(=O)O- InChIKey
MQLJIOAPXLAGAP-UHFFFAOYSA-N- Molecular formula
- C4H10N2O3S2
- Average molar mass
- 198.3 g/mol
- Monoisotopic mass
- 198.01328453
Names & identifiers
- Preferred name
- 1-Propanesulfonic acid, 3-[(aminoiminomethyl)thio]-
- IUPAC
- 3-carbamimidoylsulfanylpropane-1-sulfonic acid
- English name
- 3-S-Isothiuronium propyl sulfonate
- Molecular formula
- C4H10N2O3S2
- Molecular weight
- 198.26
Names & synonyms
21668-81-5DTXSID708650073-((Aminoiminomethyl)thio)propanesulphonic acidEINECS 244-520-81-Propanesulfonic acid, 3-((aminoiminomethyl)thio)-1-Propanesulfonic acid, 3-[(aminoiminomethyl)thio]-3-[(AMINOIMINOMETHYL)THIO]PROPANESULPHONIC ACIDRefChem:436171DTXCID90813464244-520-83-(Amidinothio)-1-propanesulfonic acid3-(Carbamimidoylthio)propane-1-sulfonic acid
Show more names
UPSlcmsltqabrfsprgUPS1PBGDlc msPBG-Duniver
3-S-Isothiuronium propyl sulfonate3-carbamimidoylsulfanylpropane-1-sulfonic acid3-(carbamimidoylsulfanyl)propane-1-sulfonic acidMFCD00085942C4H10N2O3S23-(carbamimidoylthio)-1-propanesulfonic acidSCHEMBL422082UPS(OiAoea+/-u>>CEaAUNI)
Database identifiers
- CAS
21668-81-5- PubChem CID
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 218
Physicochemical properties
- Melting point
- 240 °C · 240 °C
- Boiling point
- 276.6 ℃ · 276.6℃ at 101.325kPa
- Density
- 1.61 · 1.61±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- 25 mg/mL, · water: soluble25mg/mL, clear, colorless
- pka
- 1.54 · 1.54±0.50(Predicted)
- form
- Solid:particulate/powder
- color
- White to Almost white
- biological source
- human
- InChI
- InChI=1S/C4H10N2O3S2/c5-4(6)10-2-1-3-11(7,8)9/h1-3H2,(H3,5,6)(H,7,8,9)
- InChIKey
- MQLJIOAPXLAGAP-UHFFFAOYSA-N
- SMILES
- C(S(O)(=O)=O)CCSC(N)=N
- LogP
- -2 · -2
- Surface tension
- 72.9 mN/m · 72.9mN/m at 1g/L and 20.2℃
- CAS DataBase Reference
- 21668 · 21668-81-5(CAS DataBase Reference)
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
Danger
H302 (76.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 175 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1-Propanesulfonic acid, 3-[(aminoiminomethyl)thio]-
REACH registered substance: 3-[(aminoiminomethyl)thio]propanesulphonic acid (EC: 244-520-8)
Hazard Classes and CategoriesAcute Tox. 4 (76.6%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29309090
- risk_code
- 34-42-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C,Xn
- safety_code
- 26-36/37/39-45-36/37-24-22
- hazard_class
- 8
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1-Propanesulfonic acid, 3-[(aminoiminomethyl)thio]-: ACTIVE
Applications
UsesThe Proteomics Dynamic Range Standard Set can be used to standardize and/or evaluate mass spectrometric (e.g., LC-MS/MS, MALDI-TOF-MS, etc.) and electrophoretic analysis conditions prior to the analysis of complex protein samples. UPS2 can be used to bracket precious experimental data sets between runs of a known complex standard sample. This allows confirmation of the robustness of the analysis method and stability of the instrument employed. Additionally, laboratories generating or comparing mass spectrometric data derived from poorly defined samples can use UPS2 as an external reference to assist with the evaluation of results and experimental methodology.Proteomics Dynamic Range Standard Set has been used for the quantification of dynamic range universal protein standard on Orbitrap Analyzer using all ion fragmentation. It has been used as a standard for intensity-based absolute quantification of proteins (iBAQ) in LC-MS (liquid chromatography-mass spectrometry)/MS analysis.
General DescriptionThe Proteomics Dynamic Range Standard Set is produced from a mixture of 48 individual human source or human sequence recombinant proteins, each of which has been selected to limit heterogeneous post-translational modifications (PTMs). The protein standard is formulated from 6 mixtures of 8 proteins to present a dynamic range of 5 orders of magnitude, ranging from 50 pmoles to 500 amoles. Each protein has been quantitated by amino acid analysis (AAA) prior to formulation.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
Related reactions
0 records
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Compound notes
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