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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
Names and Synonyms:
3-[(Aminoiminomethyl)Thio]-1-Propanesulfonic Acid
1-Propanesulfonic acid, 3-[(aminoiminomethyl)thio]-
1-Propanesulfonic acid, 3-(amidinothio)-
Pseudourea, 2-(3-sulfopropyl)-
3-[(Aminoiminomethyl)thio]-1-propanesulfonic acid
Isothioureidopropylsulfonic acid
3-S-Thiuronium propanesulfonate
3-(Amidinothio)propanesulfonic acid
3-(Amidinothio)propane-1-sulfonic acid
UPS
Identifiers:
SMILES:
N=C(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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.27 g/mol | CAS Common Chemistry |
| 198.269 g/mol | RDKit | |
| 198.01328418 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 45.404700000000005 | RDKit |
