CAS 13637-38-2 1,3-Dihydro-1-methyl-2H-indole-2-thione (HCID 26156)

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Basic information

CAS: 13637-38-2
Standard SMILES: CN1C(=S)Cc2ccccc21
InChIKey: GBSPZRWQIJCQQB-UHFFFAOYSA-N
Molecular formula: C9H9NS
Average molar mass: 163.24 g/mol
Monoisotopic mass: 163.04557029

Names & identifiers

Preferred name: 1,3-Dihydro-1-methyl-2H-indole-2-thione
IUPAC: 1-methyl-3H-indole-2-thione
English name: 1-Methyl-1,3-dihydro-indole-2-thione
Molecular formula: C9H9NS
Molecular weight: 163.23946

Names & synonyms

1-methyl-2,3-dihydro-1H-indole-2-thione1,3-Dihydro-1-methyl-2H-indole-2-thioneRefChem:414432968-911-41-Methylindoline-2-thione13637-38-22-INDOLINETHIONE, 1-METHYL-1-Methyl-2-indolinethione1-methyl-3H-indole-2-thione1-METHYL-1,3-DIHYDRO-INDOLE-2-THIONE2H-Indole-2-thione, 1,3-dihydro-1-methyl-CHEMBL6167464

Show more names

BRN 1526437N-methyl thio-oxindole2H-Indole-2-thione,1,3-dihydro-1-methyl-SCHEMBL8999008DTXSID80159767GBSPZRWQIJCQQB-UHFFFAOYSA-NBDBM50665542MFCD01718499

Database identifiers

CAS: 13637-38-2
PubChem CID: 26156
DTXSID: DTXSID80159767
ChEMBL: CHEMBL6167464
EC Number: 968-911-4
Nikkaji: J401.798F

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 35.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 178

Physicochemical properties

form: powder or crystals
color: white to yellow
InChI: InChI=1S/C9H9NS/c1-10-8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3
InChIKey: GBSPZRWQIJCQQB-UHFFFAOYSA-N
SMILES: S=C1N(C)C2=CC=CC=C2C1
UNSPSC Code: 12352100 · 12352100
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses1-Methylindoline-2-thione is a indole thiolate has been used in the synthesis of: Brassilexin, Sinalexin and Wasalexins Functionilized thiopyrano-indole annulated heterocycles N-Alkylated Analogues of Indolylthio Glycosides Also used as a photoreductant in: The activation of C-F. C-Cl and C-O bonds The synthesis of thioethers from aryl chlorides & alcohols