2-(Methylthio)benzothiazole

HCID 11989

Basic information

CAS
31621-01-9
Standard SMILES
CSc1nc2ccccc2s1
InChIKey
UTBVIMLZIRIFFR-UHFFFAOYSA-N
Molecular formula
C8H7NS2
Average molar mass
181.3 g/mol
Monoisotopic mass
181.00199157

Names & identifiers

Preferred name
2-(Methylthio)benzothiazole
IUPAC
2-methylsulfanyl-1,3-benzothiazole
English name
Benzothiazolethiol,2-methyl-
Molecular formula
C8H7NS2
Molecular weight
0

Names & synonyms

2-(Methylthio)benzothiazole615-22-52-methylsulfanyl-1,3-benzothiazole2-(Methylmercapto)benzothiazoleBenzothiazole, 2-(methylthio)-DTXSID70274236NSC-5352NSC-410462748L341KYRefChem:461429DTXCID6020355210-417-1
Show more names
Usaf ek-40082-methyl-benzothiazolethio2-methyl-BenzothiazolethiolBenzothiazolethiol,2-methyl-mercapto-2-methyl-benzothiazolmercapto-2-methyl-BenzothiazoleBenzothiazole,mercapto-2-methyl-
2-Methylmercaptobenzothiazole2-(Methylthio)benzo[d]thiazole2-METHYLTHIOBENZOTHIAZOLE2-(Methylsulfanyl)-1,3-benzothiazoleMethylcaptax2-methylthio-1,3-benzothiazoleMFCD000057842-(methylthio)-1,3-benzothiazole

Database identifiers

CAS
31621-01-9、615-22-5、64036-43-7
PubChem CID
11989
DTXSID
DTXSID70274236
ChEMBL
CHEMBL1303065
ChEBI
CHEBI:1217
UNII
2748L341KY
EC Number
210-417-1
Nikkaji
J37.327C

Properties

Computed structural properties

XLogP
3.1
Topological polar surface area
66.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
11

Experimental & physicochemical properties

Vapor Pressure0.00026 [mmHg]
Physical DescriptionYellow liquid with an unpleasant odor; [Acros Organics MSDS]
Kovats Retention Index · 3 items

1589;272.73;273.74

1607.1

2422;2422;2422;2422

Collision Cross Section · 2 items

132.0 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID70274236]

131.32 Ų [M+H]+

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 6.7% (3 of 45) of reports.

Warning

H315 (93.3%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (93.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (91.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 3 of 45 reports by companies.;There are 5 notifications provided by 42 of 45 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazards SummaryReacts with water producing toxic fumes; May cause irritation; [Acros Organics MSDS] See Mercaptobenzothiazole.
Hazard Classes and CategoriesSkin Irrit. 2 (93.3%);Eye Irrit. 2 (93.3%);STOT SE 3 (91.1%)

Chemistry & industry

Uses & manufacturing

Use ClassificationPesticides -> Fungicides
General Manufacturing InformationBenzothiazole, 2-(methylthio)-: ACTIVE

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
艾吉析科技(上海)有限公司17717235263 · [email protected]
Additional notes · 1 item

DefinitionChEBI: 2-methylthio-1,3-benzothiazole is an organic sulfide that is the methyl thioether of 1,3-benzothiazole-2-thiol. It has a role as an aryl hydrocarbon receptor agonist and a xenobiotic metabolite. It is a member of benzothiazoles and a methyl sulfide. It derives from a hydride of a benzothiazole.

Related reactions

13 records

Compound notes

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