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Thiomorpholine-2,4-dicarboxylic acid 4-tert-butyl ester - 97%, high purity , CAS No.134676-67-8
Basic Description
Synonyms
AC-6415 | AMY20589 | Thiomorpholine-2,4-dicarboxylic acid 4-tert-butylester | AS-54695 | SCHEMBL160579 | Thiomorpholine-2,4-dicarboxylic acid 4-tert-butyl ester | VJGKMSGPYQNGGK-UHFFFAOYSA-N | Q-102498 | CS-0097843 | N-Boc-2-thiomorpholinecarboxylic Acid
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Thiazinanes
Subclass
Thiomorpholines
Intermediate Tree Nodes
Not available
Direct Parent
Thiomorpholine carboxylic acids and derivatives
Alternative Parents
Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Thiomorpholine-4-carboxylic acid - Thiomorpholine-2-carboxylic acid - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Dialkylthioether - Azacycle - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as thiomorpholine carboxylic acids and derivatives. These are heterocyclic compounds containing a thiomorpholine ring substituted by one or more carboxylic acid groups (or derivative thereof). Thiomorpholine a six-membered aliphatic ring containing one nitrogen atom and one sulfur atom at positions 1 and 4 respectively, and four carbon atoms.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-2-carboxylic acid
INCHI
InChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-4-5-16-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
InChIKey
VJGKMSGPYQNGGK-UHFFFAOYSA-N
Smiles
CC(C)(C)OC(=O)N1CCSC(C1)C(=O)O
Isomeric SMILES
CC(C)(C)OC(=O)N1CCSC(C1)C(=O)O
Alternate CAS
134676-67-8
PubChem CID
2760619
Molecular Weight
247.31
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
247.310 g/mol
XLogP3
1.200
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
247.088 Da
Monoisotopic Mass
247.088 Da
Topological Polar Surface Area
92.100 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
287.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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