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Molecule
3-[(Aminoiminomethyl)Thio]-1-Propanesulfonic Acid
CAS: 21668-81-5 · C4H10N2O3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21668-81-5
- Molecular Formula
- C4H10N2O3S2
- Molecular Mass
- 198.27 g/mol
Identifiers
CAS Registry Number
21668-81-5
SMILES
N=C(N)SCCCS(=O)(=O)O
InChI Key
MQLJIOAPXLAGAP-UHFFFAOYSA-N
InChI
InChI=1S/C4H10N2O3S2/c5-4(6)10-2-1-3-11(7,8)9/h1-3H2,(H3,5,6)(H,7,8,9)
Names and Synonyms
- 3-[(Aminoiminomethyl)Thio]-1-Propanesulfonic Acid Synonym
- 1-Propanesulfonic acid, 3-[(aminoiminomethyl)thio]- Synonym
- 1-Propanesulfonic acid, 3-(amidinothio)- Synonym
- Pseudourea, 2-(3-sulfopropyl)- Synonym
- 3-[(Aminoiminomethyl)thio]-1-propanesulfonic acid Synonym
- Isothioureidopropylsulfonic acid Synonym
- 3-S-Thiuronium propanesulfonate Synonym
- 3-(Amidinothio)propanesulfonic acid Synonym
- 3-(Amidinothio)propane-1-sulfonic acid Synonym
- UPS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.27 g/mol | CAS Common Chemistry |
| 198.269 g/mol | RDKit | |
| 198.255 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)CCCSC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H10N2O3S2/c5-4(6)10-2-1-3-11(7,8)9/h1-3H2,(H3,5,6)(H,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=MQLJIOAPXLAGAP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[(Aminoiminomethyl)thio]-1-propanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 104.24 Ų | RDKit |
| LogP | -0.1090299999999998 | RDKit |
| -0.109 | RDKit | |
| Molar Refractivity | 45.404700000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 198.01328418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 198.27 g/mol. Edit any field — others recompute live.
