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
Show more names
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
- Formal charge
- 0
- Complexity
- 140
Experimental & physicochemical properties
Kovats Retention Index
1589;272.73;273.74
1607.1
2422;2422;2422;2422
Collision Cross Section
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
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
Chemistry & industry
Uses & manufacturing
Suppliers100 total
Additional notes
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
Compound notes
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