Basic information
- CAS
3134-70-1- Standard SMILES
CC(C)SC(=O)N1CCCCCC1- InChIKey
LMHHRCOWPQNFTF-UHFFFAOYSA-N- Molecular formula
- C10H19NOS
- Average molar mass
- 201.33 g/mol
- Monoisotopic mass
- 201.1187354
Names & identifiers
- Preferred name
- Isopolinate
- IUPAC
- S-propan-2-yl azepane-1-carbothioate
- English name
- S-isopropyl hexahydro-1H-azepine-1-carbothioate
- Molecular formula
- C10H19NOS
- Molecular weight
- 201.33
Names & synonyms
IsopolinateIsopolinate [ISO]S-Isopropyl hexahydro-1H-azepine-1-carbothioateUNII-1S0RV2EY2VEINECS 221-531-61S0RV2EY2VBYRAMS-isopropyl azepane-1-carbothioateDTXSID6058053S-(1-METHYLETHYL) HEXAHYDRO-1H-AZEPINE-1-CARBOTHIOATE1H-Azepine-1-carbothioic acid, hexahydro-, S-(1-methylethyl) ester1H-AZEPINE-1-CARBOTHIOIC ACID, HEXAHYDRO-, S-ISOPROPYL ESTER
Show more names
S-isopropyl hexahydro-1H-azepin-1-carbothioateHexahydro-1H-azepine-1-carbothioic acid S-(1-methylethyl) ester
RefChem:149770DTXCID20318213134-70-1S-propan-2-yl azepane-1-carbothioateisopropylateSCHEMBL136736S-(Propan-2-yl) azepane-1-carbothioateS-Isopropyl N,N-hexamethylenothiocarbamate
Database identifiers
- CAS
3134-70-1- PubChem CID
- 76585
- DTXSID
DTXSID6058053- UNII
- 1S0RV2EY2V
- EC Number
- 221-531-6
- Nikkaji
- J217.289E
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 45.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 162
Physicochemical properties
- Boiling point
- 289.3 · 289.3±23.0 °C(Predicted)
- Density
- 1.038 · 1.038±0.06 g/cm3(Predicted)
- pka
- -1.22 · -1.22±0.20(Predicted)
- FDA UNII
- 1 S0RV2EY2V · 1S0RV2EY2V
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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