IBERIN

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NCATS

Details

Stereochemistry	RACEMIC
Molecular Formula	C5H9NOS2
Molecular Weight	163.261
Optical Activity	( + / - )
Defined Stereocenters	0 / 1
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of IBERIN

Structure Search

SMILES

C[S+]([O-])CCCN=C=S

InChI

InChIKey=LELAOEBVZLPXAZ-UHFFFAOYSA-N

InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3

HIDE SMILES / InChI

Molecular Formula	C5H9NOS2
Molecular Weight	163.261
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 18:56:44 GMT 2025` Edited by `admin` on `Mon Mar 31 18:56:44 GMT 2025`
Record UNII	RZ680L4LP3
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

NSC-321801

Preferred Name

English

IBERIN

Common Name

English

1-ISOTHIOCYANATO-3-(METHYLSULFINYL)PROPANE

Systematic Name

English

PROPANE, 1-ISOTHIOCYANATO-3-(METHYLSULFINYL)-

Systematic Name

English

3-METHYLSULFINYLPROPYL ISOTHIOCYANATE

Common Name

English

Code System Code Type Description

EPA CompTox

DTXSID301339465

Created by admin on Mon Mar 31 18:56:44 GMT 2025 , Edited by admin on Mon Mar 31 18:56:44 GMT 2025

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CHEBI

89494

Created by admin on Mon Mar 31 18:56:44 GMT 2025 , Edited by admin on Mon Mar 31 18:56:44 GMT 2025

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NSC

321801

Created by admin on Mon Mar 31 18:56:44 GMT 2025 , Edited by admin on Mon Mar 31 18:56:44 GMT 2025

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FDA UNII

RZ680L4LP3

Created by admin on Mon Mar 31 18:56:44 GMT 2025 , Edited by admin on Mon Mar 31 18:56:44 GMT 2025

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CAS

505-44-2

Created by admin on Mon Mar 31 18:56:44 GMT 2025 , Edited by admin on Mon Mar 31 18:56:44 GMT 2025

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PUBCHEM

10455

Created by admin on Mon Mar 31 18:56:44 GMT 2025 , Edited by admin on Mon Mar 31 18:56:44 GMT 2025

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