7-fluoro-3-methyl-1-benzothiophene-5-diazonium chloride

C9H6ClFN2S — CID 71330381

IUPAC7-fluoro-3-methyl-1-benzothiophene-5-diazonium chloride
SMILESCc1csc2c(F)cc([N+]#N)cc12.[Cl-]
InChIInChI=1S/C9H6FN2S.ClH/c1-5-4-13-9-7(5)2-6(12-11)3-8(9)10;/h2-4H,1H3;1H/q+1;/p-1
InChIKeyYMHWCACLAKKILH-UHFFFAOYSA-M
MW228.68 g/mol
LogP0.84
Rot. Bonds

About 7-fluoro-3-methyl-1-benzothiophene-5-diazonium chloride

7-fluoro-3-methyl-1-benzothiophene-5-diazonium chloride (PubChem CID 71330381) has the molecular formula C9H6ClFN2S and a molecular weight of 228.68 g/mol. Its IUPAC name is 7-fluoro-3-methyl-1-benzothiophene-5-diazonium chloride.

Molecular Properties

Compound Name7-fluoro-3-methyl-1-benzothiophene-5-diazonium chloride
PubChem CID71330381
Molecular FormulaC9H6ClFN2S
Molecular Weight228.68 g/mol
Exact Mass227.99
IUPAC Name7-fluoro-3-methyl-1-benzothiophene-5-diazonium chloride
SMILESCc1csc2c(F)cc([N+]#N)cc12.[Cl-]
InChIInChI=1S/C9H6FN2S.ClH/c1-5-4-13-9-7(5)2-6(12-11)3-8(9)10;/h2-4H,1H3;1H/q+1;/p-1
InChIKeyYMHWCACLAKKILH-UHFFFAOYSA-M
XLogP0.84
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methyl-1-benzothiophene-5-diazonium chloride?
The IUPAC name of 7-fluoro-3-methyl-1-benzothiophene-5-diazonium chloride (CID 71330381) is 7-fluoro-3-methyl-1-benzothiophene-5-diazonium chloride.
What is the SMILES notation for 7-fluoro-3-methyl-1-benzothiophene-5-diazonium chloride?
The canonical SMILES for 7-fluoro-3-methyl-1-benzothiophene-5-diazonium chloride is Cc1csc2c(F)cc([N+]#N)cc12.[Cl-].
What is the InChIKey of 7-fluoro-3-methyl-1-benzothiophene-5-diazonium chloride?
The InChIKey is YMHWCACLAKKILH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6FN2S.ClH/c1-5-4-13-9-7(5)2-6(12-11)3-8(9)10;/h2-4H,1H3;1H/q+1;/p-1.
What are the key properties of 7-fluoro-3-methyl-1-benzothiophene-5-diazonium chloride?
7-fluoro-3-methyl-1-benzothiophene-5-diazonium chloride has a molecular weight of 228.68 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methyl-1-benzothiophene-5-diazonium chloride is sourced from PubChem (CID 71330381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).