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CAS 1360105-53-8

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Chemistry

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Also known as: 1360105-53-8, Schembl15015816, Cs-0375277, E83945, 6-(ethylthio)-3-t-butyl-1,3,5-triazine-2,4(1h,3h)-dion, 3-tert-butyl-6-(ethylsulfanyl)-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione

Molecular Formula

C₉H₁₅N₃O₂S

Molecular Weight

229.30 g/mol

InChI Key

BDGLMLJBANMNCP-UHFFFAOYSA-N

1 2D Structure

CAS 1360105-53-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-tert-butyl-6-ethylsulfanyl-1H-1,3,5-triazine-2,4-dione

2.1.2 InChI

InChI=1S/C9H15N3O2S/c1-5-15-6-10-7(13)12(8(14)11-6)9(2,3)4/h5H2,1-4H3,(H,10,11,13,14)

2.1.3 InChI Key

BDGLMLJBANMNCP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCSC1=NC(=O)N(C(=O)N1)C(C)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1360105-53-8

2. Schembl15015816

3. Cs-0375277

4. E83945

5. 6-(ethylthio)-3-t-butyl-1,3,5-triazine-2,4(1h,3h)-dion

6. 3-tert-butyl-6-(ethylsulfanyl)-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione

2.3 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₅N₃O₂S
Molecular Weight	229.30 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	229.08849790 g/mol
Monoisotopic Mass	229.08849790 g/mol
Topological Polar Surface Area	87.1 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	320
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1