Ethane(dithioic) acid, 2-(3-methyl-2(3H)-benzothiazolylidene)-, methyl ester
Basic information
- CAS
51741-78-7- Standard SMILES
CSC(=S)C=C1Sc2ccccc2N1C- InChIKey
NUJLHAURLLYKRL-UHFFFAOYSA-N- Molecular formula
- C11H11NS3
- Average molar mass
- 253.4 g/mol
- Monoisotopic mass
- 253.00536288
Names & identifiers
- Preferred name
- Ethane(dithioic) acid, 2-(3-methyl-2(3H)-benzothiazolylidene)-, methyl ester
- IUPAC
- methyl 2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanedithioate
- English name
- methyl 2-(3-methylbenzothiazolin-2-ylidene)dithioacetate
- Molecular formula
- C11H11NS3
- Molecular weight
- 253.41
Names & synonyms
51741-78-7EINECS 257-369-8Methyl 2-(3-methylbenzothiazolylidene)dithioacetateDTXSID90885969Ethane(dithioic) acid, (3-methyl-2(3H)-benzothiazolylidene)-, methyl esterEthane(dithioic) acid, 2-(3-methyl-2(3H)-benzothiazolylidene)-, methyl esterRefChem:591628DTXCID101025321Methyl 2-(3-methylbenzothiazolin-2-ylidene)dithioacetateNUJLHAURLLYKRL-UHFFFAOYSA-NDB-230678NS00056793
Show more names
(3-Methylbenzothiazol-2(3H)-ylidene)dithioacetic acid methyl ester
methyl (3-methyl-1,3-benzothiazol-2(3H)-ylidene)ethane(dithioate)
Database identifiers
- CAS
51741-78-7- PubChem CID
- 103531
- DTXSID
DTXSID90885969- EC Number
- 257-369-8
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 85.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 288
Physicochemical properties
- Boiling point
- 339.9 · 339.9±52.0 °C(Predicted)
- Density
- 1.394 · 1.394±0.06 g/cm3(Predicted)
- pka
- -2.16 · -2.16±0.20(Predicted)
- EPA Substance Registry System
- Ethane(dithioic) acid, (3-methyl-2(3H)-benzothiazolylidene)-, methyl ester (51741-78-7)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationEthane(dithioic) acid, 2-(3-methyl-2(3H)-benzothiazolylidene)-, methyl ester: INACTIVE
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Related reactions
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Compound notes
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