(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)azanium iodide

C8H9ClINOS — CID 10640122

IUPAC(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)azanium iodide
SMILES[I-].[NH3+]C1CCc2sc(Cl)cc2C1=O
InChIInChI=1S/C8H8ClNOS.HI/c9-7-3-4-6(12-7)2-1-5(10)8(4)11;/h3,5H,1-2,10H2;1H
InChIKeyMGWSMEGVHAMVSY-UHFFFAOYSA-N
MW329.59 g/mol
LogP-1.86
Rot. Bonds

About (2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)azanium iodide

(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)azanium iodide (PubChem CID 10640122) has the molecular formula C8H9ClINOS and a molecular weight of 329.59 g/mol. Its IUPAC name is (2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)azanium iodide.

Molecular Properties

Compound Name(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)azanium iodide
PubChem CID10640122
Molecular FormulaC8H9ClINOS
Molecular Weight329.59 g/mol
Exact Mass328.91
IUPAC Name(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)azanium iodide
SMILES[I-].[NH3+]C1CCc2sc(Cl)cc2C1=O
InChIInChI=1S/C8H8ClNOS.HI/c9-7-3-4-6(12-7)2-1-5(10)8(4)11;/h3,5H,1-2,10H2;1H
InChIKeyMGWSMEGVHAMVSY-UHFFFAOYSA-N
XLogP-1.86
TPSA44.71 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.59
LogP ≤ 5-1.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)azanium iodide?
The IUPAC name of (2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)azanium iodide (CID 10640122) is (2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)azanium iodide.
What is the SMILES notation for (2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)azanium iodide?
The canonical SMILES for (2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)azanium iodide is [I-].[NH3+]C1CCc2sc(Cl)cc2C1=O.
What is the InChIKey of (2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)azanium iodide?
The InChIKey is MGWSMEGVHAMVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNOS.HI/c9-7-3-4-6(12-7)2-1-5(10)8(4)11;/h3,5H,1-2,10H2;1H.
What are the key properties of (2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)azanium iodide?
(2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)azanium iodide has a molecular weight of 329.59 g/mol, XLogP of -1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)azanium iodide is sourced from PubChem (CID 10640122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).