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Molecule
2-[(Aminoiminomethyl)Thio]Ethanesulfonic Acid
CAS: 25985-57-3 · C3H8N2O3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25985-57-3
- Molecular Formula
- C3H8N2O3S2
- Molecular Mass
- 184.24 g/mol
Identifiers
CAS Registry Number
25985-57-3
SMILES
N=C(N)SCCS(=O)(=O)O
InChI Key
LTHWZZOUNJCHES-UHFFFAOYSA-N
InChI
InChI=1S/C3H8N2O3S2/c4-3(5)9-1-2-10(6,7)8/h1-2H2,(H3,4,5)(H,6,7,8)
Names and Synonyms
- 2-[(Aminoiminomethyl)Thio]Ethanesulfonic Acid Synonym
- Ethanesulfonic acid, 2-[(aminoiminomethyl)thio]- Synonym
- Pseudourea, 2-(2-sulfoethyl)- Synonym
- 2-[(Aminoiminomethyl)thio]ethanesulfonic acid Synonym
- Carbamimidothioic acid, 2-sulfoethyl ester Synonym
- 2-S-Thiuronium ethanesulfonate Synonym
- 2-S-Thiuronium ethanesulfonate Synonym
- 2-(Carbamimidoylthio)ethanesulfonic acid Synonym
- Ethanesulfonic acid, 2-(amidinothio)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.24 g/mol | CAS Common Chemistry |
| 184.242 g/mol | RDKit | |
| 184.228 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)CCSC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H8N2O3S2/c4-3(5)9-1-2-10(6,7)8/h1-2H2,(H3,4,5)(H,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=LTHWZZOUNJCHES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209-270 °C | CAS Common Chemistry |
| Name | 2-[(Aminoiminomethyl)thio]ethanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 104.24 Ų | RDKit |
| LogP | -0.4991299999999997 | RDKit |
| -0.4991 | RDKit | |
| Molar Refractivity | 40.7877 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 183.997634116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 184.24 g/mol. Edit any field — others recompute live.
