2-(carbamimidoylsulfanyl)acetic acid

• ChemBase ID: 123319
• Molecular Formular: C3H6N2O2S
• Molecular Mass: 134.15694
• Monoisotopic Mass: 134.01499844
• SMILES: C(=N)(SCC(=O)O)N
• Canonical SMILES: OC(=O)CSC(=N)N
• InChI: InChI=1S/C3H6N2O2S/c4-3(5)8-1-2(6)7/h1H2,(H3,4,5)(H,6,7)
• InChIKey: BWUNQEXPLIAUOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamimidoylsulfanyl)acetic acid
• IUPAC Traditional name: (carbamimidoylsulfanyl)acetic acid
• Synonyms: 2-(carbamimidoylthio)acetic acid; S-(Carboxymethyl)isothiourea; (Amidinothio)acetic acid; S-(羧甲基)异硫脲; (脒基硫)乙酸

Database IDs

• CAS Number: 7404-50-4
• EC Number: 231-010-5
• MDL Number: MFCD00778281
• Beilstein Number: 1758760
• PubChem SID: 162217672; 24845936
• PubChem CID: 81899

CALCULATED PROPERTIES

• Acid pKa: 3.7850306
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0716903
• LogD (pH = 7.4): -2.0651677
• Log P: -2.0651388
• Molar Refractivity: 41.2115 cm^3
• Polarizability: 11.846718 Å^3
• Polar Surface Area: 87.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~234 °C (dec.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C3H6N2O2S