3-(carbamimidoylsulfanyl)propane-1-sulfonic acid

• ChemBase ID: 149954
• Molecular Formular: C4H10N2O3S2
• Molecular Mass: 198.2638
• Monoisotopic Mass: 198.01328419
• SMILES: C(CSC(=N)N)CS(=O)(=O)O
• Canonical SMILES: NC(=N)SCCCS(=O)(=O)O
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbamimidoylsulfanyl)propane-1-sulfonic acid
• IUPAC Traditional name: 3-(carbamimidoylsulfanyl)propane-1-sulfonic acid
• Synonyms: 3-(Amidinothio)-1-propanesulfonic acid; 3-硫-异硫脲丙基磺酸

Database IDs

• CAS Number: 21668-81-5
• EC Number: 244-520-8
• MDL Number: MFCD00085942
• PubChem SID: 162244116; 24855151
• PubChem CID: 89008

CALCULATED PROPERTIES

• Acid pKa: -1.0172794
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0019282
• LogD (pH = 7.4): -1.0022033
• Log P: -1.0019262
• Molar Refractivity: 54.5802 cm^3
• Polarizability: 17.827417 Å^3
• Polar Surface Area: 104.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254-256 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: H2NC(=NH)S(CH2)3SO3H

DETAILS

Sigma Aldrich - 251704

Packaging
25 g in glass bottle