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

ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
N-(4-cyano-1,3-benzothiazol-2-yl)benzamide
CID 134128549
2-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzonitrile
CID 107110768
3-amino-2-methylsulfanyl-1-benzothiophene-4-carbonitrile
CID 130898218
2-[(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-hydroxymethyl]benzonitrile
CID 146262218
2-methylsulfanylthieno[3,2-b]pyridine-3-carbonitrile
CID 15005423
2-[(4-sulfanyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole-4-thiol
CID 54503247
2-[(4-sulfanyl-1,3-benzothiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol
CID 23455464
1-S,4-S-bis(4-methylsulfanyl-1,3-benzothiazol-2-yl) butanebis(thioate)
CID 88662627
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
4-ethyl-1,3-benzothiazole-2-carbonitrile
CID 55264610
2-fluoro-1,3-benzoxazole-4-carbonitrile
CID 118816361

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).