THIOFLAVIN S1

Details

Stereochemistry	ACHIRAL
Molecular Formula	C33H30N4O3S4.2Cl
Molecular Weight	729.782
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[Cl-].[Cl-].CN(C)C1=CC=C(C=C1)C2=[N+](C)C3=CC=C(C=C3S2)C4=[N+](C)C5=CC=C(C=C5S4)C6=[N+](C)C7=CC=C(C)C(=C7S6)S([O-])(=O)=O

InChI

InChIKey=PBUFIENLASUHPC-UHFFFAOYSA-L

InChI=1S/C33H30N4O3S4.2ClH/c1-19-7-14-26-29(30(19)44(38,39)40)43-33(37(26)6)22-11-16-25-28(18-22)42-32(36(25)5)21-10-15-24-27(17-21)41-31(35(24)4)20-8-12-23(13-9-20)34(2)3;;/h7-18H,1-6H3;2*1H/q+2;;/p-2

HIDE SMILES / InChI

Molecular Formula	C33H30N4O3S4
Molecular Weight	658.876
Charge	2
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	Cl
Molecular Weight	35.453
Charge	-1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 11:39:50 GMT 2025` Edited by `admin` on `Wed Apr 02 11:39:50 GMT 2025`
Record UNII	2R5VJA8RQB
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

THIOFLAVIN S1

Common Name

English

2,6':2',6''-TERBENZOTHIAZOLIUM, 2''-(4-(DIMETHYLAMINO)PHENYL)-3,3',3'',6-TETRAMETHYL-7-SULFO-, MONO(INNER SALT), CHLORIDE

Preferred Name

English

Code System Code Type Description

CAS

1131649-96-1

Created by admin on Wed Apr 02 11:39:50 GMT 2025 , Edited by admin on Wed Apr 02 11:39:50 GMT 2025

NON-SPECIFIC STOICHIOMETRY

FDA UNII

2R5VJA8RQB

Created by admin on Wed Apr 02 11:39:50 GMT 2025 , Edited by admin on Wed Apr 02 11:39:50 GMT 2025

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PUBCHEM

155884430

Created by admin on Wed Apr 02 11:39:50 GMT 2025 , Edited by admin on Wed Apr 02 11:39:50 GMT 2025

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