4-Methylbenzyl isothiocyanate

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NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C9H9NS
Molecular Weight	163.239
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of 4-Methylbenzyl isothiocyanate

Structure Search

SMILES

CC1=CC=C(CN=C=S)C=C1

InChI

InChIKey=OAXIUBJXQISJEV-UHFFFAOYSA-N

InChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3

HIDE SMILES / InChI

Molecular Formula	C9H9NS
Molecular Weight	163.239
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 `Tue Apr 01 19:44:03 GMT 2025` Edited by `admin` on `Tue Apr 01 19:44:03 GMT 2025`
Record UNII	NST594XT9P
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

4-Methylbenzyl isothiocyanate

Systematic Name

English

NSC-221231

Preferred Name

English

BENZENE, 1-(ISOTHIOCYANATOMETHYL)-4-METHYL-

Systematic Name

English

p-Methylbenzyl isothiocyanate

Systematic Name

English

1-Isothiocyanatomethyl-4-methylbenzene

Systematic Name

English

1-(Isothiocyanatomethyl)-4-methylbenzene

Systematic Name

English

Code System Code Type Description

NSC

221231

Created by admin on Tue Apr 01 19:44:03 GMT 2025 , Edited by admin on Tue Apr 01 19:44:03 GMT 2025

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PUBCHEM

19409

Created by admin on Tue Apr 01 19:44:03 GMT 2025 , Edited by admin on Tue Apr 01 19:44:03 GMT 2025

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CAS

3694-46-0

Created by admin on Tue Apr 01 19:44:03 GMT 2025 , Edited by admin on Tue Apr 01 19:44:03 GMT 2025

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EPA CompTox

DTXSID40190434

Created by admin on Tue Apr 01 19:44:03 GMT 2025 , Edited by admin on Tue Apr 01 19:44:03 GMT 2025

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FDA UNII

NST594XT9P

Created by admin on Tue Apr 01 19:44:03 GMT 2025 , Edited by admin on Tue Apr 01 19:44:03 GMT 2025

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