2-Benzothiazolyl diethyldithiocarbamate

• Catalog Number: ACM95307-1
• Product Name: 2-Benzothiazolyl diethyldithiocarbamate
• CAS: 95-30-7
• Category: Heterocyclic Organic Compound
• Synonyms: Diethyldithiocarbamic acid 2-benzothiazolyl ester
• IUPAC Name: 1,3-Benzothiazol-2-yl N,N-diethylcarbamodithioate
• Molecular Weight: 282.5
• Molecular Formula: C12H14N2S3
• Canonical SMILES: CCN(CC)C(=S)SC1=NC2=CC=CC=C2S1
• InChI: InChI=1S/C12H14N2S3/c1-3-14(4-2)12(15)17-11-13-9-7-5-6-8-10(9)16-11/h5-8H,3-4H2,1-2H3
• InChI Key: LFMQNMXVVXHZCC-UHFFFAOYSA-N
• Boiling Point: 391.3±25.0 °C
• Melting Point: 79 °C
• Density: 1.3529 g/cm3
• Complexity: 269
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Exact Mass: 282.03191198
• Formal Charge: 0
• Heavy Atom Count: 17
• Hydrogen Bond Acceptor Count: 4
• Hydrogen Bond Donor Count: 0
• Isotope Atom Count: 0
• Monoisotopic Mass: 282.03191198
• Physical State: White crystalline powder
• Rotatable Bond Count: 4
• Topological Polar Surface Area: 102 Ų
• Undefined Atom Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0

Custom Q&A

What is the molecular formula of 2-Benzothiazolyl diethyldithiocarbamate?

The molecular formula is C12H14N2S3.

What is the molecular weight of 2-Benzothiazolyl diethyldithiocarbamate?

The molecular weight is 282.5 g/mol.

What is the IUPAC name of 2-Benzothiazolyl diethyldithiocarbamate?

The IUPAC name is 1,3-benzothiazol-2-yl N,N-diethylcarbamodithioate.

What is the InChI of 2-Benzothiazolyl diethyldithiocarbamate?

The InChI is InChI=1S/C12H14N2S3/c1-3-14(4-2)12(15)17-11-13-9-7-5-6-8-10(9)16-11/h5-8H,3-4H2,1-2H3.

What is the InChIKey of 2-Benzothiazolyl diethyldithiocarbamate?

The InChIKey is LFMQNMXVVXHZCC-UHFFFAOYSA-N.

What is the canonical SMILES of 2-Benzothiazolyl diethyldithiocarbamate?

The canonical SMILES is CCN(CC)C(=S)SC1=NC2=CC=CC=C2S1.

What is the CAS number of 2-Benzothiazolyl diethyldithiocarbamate?

The CAS number is 95-30-7.

What is the XLogP3 value of 2-Benzothiazolyl diethyldithiocarbamate?

The XLogP3 value is 4.2.

How many hydrogen bond donor counts does 2-Benzothiazolyl diethyldithiocarbamate have?

It has 0 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does 2-Benzothiazolyl diethyldithiocarbamate have?

It has 4 hydrogen bond acceptor counts.