Basic information
- CAS
1311254-50-8- Standard SMILES
CC(C)(C)OC(=O)N1CCSC(C#N)C1- InChIKey
MTGBWJCVLSVUQM-UHFFFAOYSA-N- Molecular formula
- C10H16N2O2S
- Average molar mass
- 228.31 g/mol
- Monoisotopic mass
- 228.09324893
Names & identifiers
- Preferred name
- Tert-butyl 2-cyanothiomorpholine-4-carboxylate
- IUPAC
- tert-butyl 2-cyanothiomorpholine-4-carboxylate
- English name
- N-Boc-2-cyanothiomorpholine
- Molecular formula
- C10H16N2O2S
- Molecular weight
- 228.31
Names & synonyms
1311254-50-8TERT-BUTYL 2-CYANOTHIOMORPHOLINE-4-CARBOXYLATEN-BOC-2-CYANOTHIOMORPHOLINEtert-Butyl2-cyanothiomorpholine-4-carboxylate4-Thiomorpholinecarboxylic acid, 2-cyano-, 1,1-dimethylethyl esterMFCD11975781DTXSID301166216AKOS027328901AS-36064CS-0173033F301690
Database identifiers
- CAS
1311254-50-8- PubChem CID
- 53420007
- DTXSID
DTXSID301166216
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 78.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 290
Physicochemical properties
- Boiling point
- 370.1 · 370.1±42.0 °C(Predicted)
- Density
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- -3.75 · -3.75±0.40(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers5 total
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
上海拓目化工有限公司13391076197 · [email protected]
济南光尘医药科技有限公司18563726319 · [email protected]
南京康满林化工实业有限公司025-83697070 13770331960 · [email protected]
武汉万鉴生物科技有限公司13277087647 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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