2-(6-methyl-2,1,3-benzothiadiazol-4-yl)acetonitrile

C9H7N3S — CID 153212013

IUPAC2-(6-methyl-2,1,3-benzothiadiazol-4-yl)acetonitrile
SMILESCc1cc(CC#N)c2nsnc2c1
InChIInChI=1S/C9H7N3S/c1-6-4-7(2-3-10)9-8(5-6)11-13-12-9/h4-5H,2H2,1H3
InChIKeyWLZFIQSWDIFDHW-UHFFFAOYSA-N
MW189.24 g/mol
LogP2.07
Rot. Bonds1

About 2-(6-methyl-2,1,3-benzothiadiazol-4-yl)acetonitrile

2-(6-methyl-2,1,3-benzothiadiazol-4-yl)acetonitrile (PubChem CID 153212013) has the molecular formula C9H7N3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 2-(6-methyl-2,1,3-benzothiadiazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-methyl-2,1,3-benzothiadiazol-4-yl)acetonitrile
PubChem CID153212013
Molecular FormulaC9H7N3S
Molecular Weight189.24 g/mol
Exact Mass189.04
IUPAC Name2-(6-methyl-2,1,3-benzothiadiazol-4-yl)acetonitrile
SMILESCc1cc(CC#N)c2nsnc2c1
InChIInChI=1S/C9H7N3S/c1-6-4-7(2-3-10)9-8(5-6)11-13-12-9/h4-5H,2H2,1H3
InChIKeyWLZFIQSWDIFDHW-UHFFFAOYSA-N
XLogP2.07
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-2,1,3-benzothiadiazol-4-yl)acetonitrile?
The IUPAC name of 2-(6-methyl-2,1,3-benzothiadiazol-4-yl)acetonitrile (CID 153212013) is 2-(6-methyl-2,1,3-benzothiadiazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(6-methyl-2,1,3-benzothiadiazol-4-yl)acetonitrile?
The canonical SMILES for 2-(6-methyl-2,1,3-benzothiadiazol-4-yl)acetonitrile is Cc1cc(CC#N)c2nsnc2c1.
What is the InChIKey of 2-(6-methyl-2,1,3-benzothiadiazol-4-yl)acetonitrile?
The InChIKey is WLZFIQSWDIFDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3S/c1-6-4-7(2-3-10)9-8(5-6)11-13-12-9/h4-5H,2H2,1H3.
What are the key properties of 2-(6-methyl-2,1,3-benzothiadiazol-4-yl)acetonitrile?
2-(6-methyl-2,1,3-benzothiadiazol-4-yl)acetonitrile has a molecular weight of 189.24 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2,1,3-benzothiadiazol-4-yl)acetonitrile is sourced from PubChem (CID 153212013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).