NSC 290686 O,S-Diacetylthiamine

[3-acetylsulfanyl-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]pent-3-enyl] acetate

CAS: 299-89-8

Molecular Formula	`C16H22N4O4S`
Molecular Weight	366.4 g/mol
LogP	0.5
Topological Polar Surface Area	141.0 A2
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	8
Rotatable Bonds	9
Exact Mass	366.13617
Heavy Atoms	25
Complexity	526.0

Chemical Identifiers

CAS Number	299-89-8
SMILES	`CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C)SC(=O)C)C`
InChIKey	`ISIPQAHMLLFSFR-UHFFFAOYSA-N`

📖 Product Overview

NSC 290686 O,S-Diacetylthiamine (CAS: 299-89-8) is a chemical compound with molecular formula C16H22N4O4S and molecular weight 366.4 g/mol. Its IUPAC systematic name is [3-acetylsulfanyl-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]pent-3-enyl] acetate. LogP 0.5 Topological Polar Surface Area 141.0 A2 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 8 Rotatable Bonds 9 Exact Mass 366.13617 Heavy Atoms 25 Complexity 526.0 InChI Key: ISIPQAHMLLFSFR-UHFFFAOYSA-N. SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C)SC(=O)C)C.

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