6-chloro-2-iodo-5-nitro-1-benzothiophene

C8H3ClINO2S — CID 131001336

IUPAC6-chloro-2-iodo-5-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1cc2cc(I)sc2cc1Cl
InChIInChI=1S/C8H3ClINO2S/c9-5-3-7-4(2-8(10)14-7)1-6(5)11(12)13/h1-3H
InChIKeyDMVZQNKLVFKDLN-UHFFFAOYSA-N
MW339.54 g/mol
LogP4.07
Rot. Bonds1

About 6-chloro-2-iodo-5-nitro-1-benzothiophene

6-chloro-2-iodo-5-nitro-1-benzothiophene (PubChem CID 131001336) has the molecular formula C8H3ClINO2S and a molecular weight of 339.54 g/mol. Its IUPAC name is 6-chloro-2-iodo-5-nitro-1-benzothiophene.

Molecular Properties

Compound Name6-chloro-2-iodo-5-nitro-1-benzothiophene
PubChem CID131001336
Molecular FormulaC8H3ClINO2S
Molecular Weight339.54 g/mol
Exact Mass338.86
IUPAC Name6-chloro-2-iodo-5-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1cc2cc(I)sc2cc1Cl
InChIInChI=1S/C8H3ClINO2S/c9-5-3-7-4(2-8(10)14-7)1-6(5)11(12)13/h1-3H
InChIKeyDMVZQNKLVFKDLN-UHFFFAOYSA-N
XLogP4.07
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.54
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-iodo-6-nitro-1-benzothiophene
CID 131091462
6-chloro-2-nitro-1-benzothiophen-5-amine
CID 130792093
2-bromo-5-nitro-1-benzothiophen-6-amine
CID 130805152
2-iodo-5-nitro-1-benzothiophen-4-amine
CID 130792511
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
1,4-dichloro-2-(2,5-dichloro-4-nitrophenoxy)-5-nitrobenzene
CID 57162217
6-chloro-2-iodo-3-nitropyridine
CID 130882718
7,17-diiodo-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,7,9,14,17,19-octaene-2,12-dione
CID 66695716
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389
1-bromo-2-chloro-4-iodo-5-nitrobenzene
CID 50999507
5-chloro-6-nitro-1,3-dihydrobenzimidazol-2-one
CID 14566226
3-chloro-2-nitro-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene
CID 142365880

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-iodo-5-nitro-1-benzothiophene?
The IUPAC name of 6-chloro-2-iodo-5-nitro-1-benzothiophene (CID 131001336) is 6-chloro-2-iodo-5-nitro-1-benzothiophene.
What is the SMILES notation for 6-chloro-2-iodo-5-nitro-1-benzothiophene?
The canonical SMILES for 6-chloro-2-iodo-5-nitro-1-benzothiophene is O=[N+]([O-])c1cc2cc(I)sc2cc1Cl.
What is the InChIKey of 6-chloro-2-iodo-5-nitro-1-benzothiophene?
The InChIKey is DMVZQNKLVFKDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClINO2S/c9-5-3-7-4(2-8(10)14-7)1-6(5)11(12)13/h1-3H.
What are the key properties of 6-chloro-2-iodo-5-nitro-1-benzothiophene?
6-chloro-2-iodo-5-nitro-1-benzothiophene has a molecular weight of 339.54 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-iodo-5-nitro-1-benzothiophene is sourced from PubChem (CID 131001336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).