2-methylsulfanyl-1,3-benzothiazole-4-carbonitrile

C9H6N2S2 — CID 141046586

IUPAC2-methylsulfanyl-1,3-benzothiazole-4-carbonitrile
SMILESCSc1nc2c(C#N)cccc2s1
InChIInChI=1S/C9H6N2S2/c1-12-9-11-8-6(5-10)3-2-4-7(8)13-9/h2-4H,1H3
InChIKeyBINFVPFGLLJFSS-UHFFFAOYSA-N
MW206.30 g/mol
LogP2.89
Rot. Bonds1

About 2-methylsulfanyl-1,3-benzothiazole-4-carbonitrile

2-methylsulfanyl-1,3-benzothiazole-4-carbonitrile (PubChem CID 141046586) has the molecular formula C9H6N2S2 and a molecular weight of 206.30 g/mol. Its IUPAC name is 2-methylsulfanyl-1,3-benzothiazole-4-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-1,3-benzothiazole-4-carbonitrile
PubChem CID141046586
Molecular FormulaC9H6N2S2
Molecular Weight206.30 g/mol
Exact Mass206.00
IUPAC Name2-methylsulfanyl-1,3-benzothiazole-4-carbonitrile
SMILESCSc1nc2c(C#N)cccc2s1
InChIInChI=1S/C9H6N2S2/c1-12-9-11-8-6(5-10)3-2-4-7(8)13-9/h2-4H,1H3
InChIKeyBINFVPFGLLJFSS-UHFFFAOYSA-N
XLogP2.89
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Thiocyanomethylthio)benzothiazole
CID 30692
2-(Methylthio)benzothiazole
CID 11989
2-Amino-4-methylbenzothiazole
CID 15132
2-Aminobenzothiazole-6-carbonitrile
CID 4327139
2,6-Dimethylbenzothiazole
CID 76253
2-(tert-Butylthio)benzothiazole
CID 38285
2-Chloro-6-methylbenzothiazole
CID 2049866
6-Methylbenzothiazole
CID 3745455
2-(4-Amino-3-cyanophenyl)benzothiazole
CID 10514897
2-(4-Methylamino-phenyl)-benzothiazole-6-carbonitrile
CID 11821524
3-(2-Benzothiazolylthio)propionitrile
CID 1796554
2-Chloro-4-methylbenzothiazole
CID 2049860

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1,3-benzothiazole-4-carbonitrile?
The IUPAC name of 2-methylsulfanyl-1,3-benzothiazole-4-carbonitrile (CID 141046586) is 2-methylsulfanyl-1,3-benzothiazole-4-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-1,3-benzothiazole-4-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-1,3-benzothiazole-4-carbonitrile is CSc1nc2c(C#N)cccc2s1.
What is the InChIKey of 2-methylsulfanyl-1,3-benzothiazole-4-carbonitrile?
The InChIKey is BINFVPFGLLJFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S2/c1-12-9-11-8-6(5-10)3-2-4-7(8)13-9/h2-4H,1H3.
What are the key properties of 2-methylsulfanyl-1,3-benzothiazole-4-carbonitrile?
2-methylsulfanyl-1,3-benzothiazole-4-carbonitrile has a molecular weight of 206.30 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1,3-benzothiazole-4-carbonitrile is sourced from PubChem (CID 141046586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).