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Molecule
Biotin Hydrazide
CAS: 66640-86-6 · C10H18N4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 66640-86-6
- Molecular Formula
- C10H18N4O2S
- Molecular Mass
- 258.35 g/mol
Identifiers
CAS Registry Number
66640-86-6
SMILES
NN=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21
InChI Key
KOZWHQPRAOJMBN-ZKWXMUAHSA-N
InChI
InChI=1S/C10H18N4O2S/c11-14-8(15)4-2-1-3-7-9-6(5-17-7)12-10(16)13-9/h6-7,9H,1-5,11H2,(H,14,15)(H2,12,13,16)/t6-,7-,9-/m0/s1
Names and Synonyms
- Biotin Hydrazide Synonym
- 1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, hydrazide, (3aS,4S,6aR)- Synonym
- 1H-Thieno[3,4-d]imidazole-4-pentanoic acid, hexahydro-2-oxo-, hydrazide, [3aS-(3aα,4β,6aα)]- Synonym
- Biotin hydrazide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.35 g/mol | CAS Common Chemistry |
| 258.34700000000004 g/mol | RDKit | |
| 258.347 g/mol | RDKit | |
| 258.34 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Biotin_hydrazide | CAS Common Chemistry |
| Canonical SMILES | O=C1NC2CSC(CCCCC(=O)NN)C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H18N4O2S/c11-14-8(15)4-2-1-3-7-9-6(5-17-7)12-10(16)13-9/h6-7,9H,1-5,11H2,(H,14,15)(H2,12,13,16)/t6-,7-,9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KOZWHQPRAOJMBN-ZKWXMUAHSA-N | CAS Common Chemistry |
| Name | Biotin hydrazide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 103.23 Ų | RDKit |
| LogP | 0.7467999999999997 | RDKit |
| 0.7468 | RDKit | |
| Molar Refractivity | 69.74070000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 258.115046816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 258.35 g/mol. Edit any field — others recompute live.
