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

C8H3ClINO2S — CID 130884305

IUPAC3-chloro-2-iodo-6-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1ccc2c(Cl)c(I)sc2c1
InChIInChI=1S/C8H3ClINO2S/c9-7-5-2-1-4(11(12)13)3-6(5)14-8(7)10/h1-3H
InChIKeyISNMTSBFKLVLQC-UHFFFAOYSA-N
MW339.54 g/mol
LogP4.07
Rot. Bonds1

About 3-chloro-2-iodo-6-nitro-1-benzothiophene

3-chloro-2-iodo-6-nitro-1-benzothiophene (PubChem CID 130884305) has the molecular formula C8H3ClINO2S and a molecular weight of 339.54 g/mol. Its IUPAC name is 3-chloro-2-iodo-6-nitro-1-benzothiophene.

Molecular Properties

Compound Name3-chloro-2-iodo-6-nitro-1-benzothiophene
PubChem CID130884305
Molecular FormulaC8H3ClINO2S
Molecular Weight339.54 g/mol
Exact Mass338.86
IUPAC Name3-chloro-2-iodo-6-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1ccc2c(Cl)c(I)sc2c1
InChIInChI=1S/C8H3ClINO2S/c9-7-5-2-1-4(11(12)13)3-6(5)14-8(7)10/h1-3H
InChIKeyISNMTSBFKLVLQC-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

6-nitro-1-benzothiophene-2,3-diol
CID 130883313
3-fluoro-7-nitrodibenzothiophene
CID 54152265
3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide
CID 831416
4-chloro-7-nitro-[1]benzothiolo[3,2-d]triazine
CID 152778791
2-bromo-6-nitro-1-benzothiophen-3-ol
CID 130826530
3-chloro-N-(3,4-dimethylphenyl)-6-nitro-1-benzothiophene-2-carboxamide
CID 1008272
(3-chloro-6-nitro-1-benzothiophen-2-yl)-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)methanone
CID 1116784
2-amino-6-nitro-1-benzothiophene-3-carbonitrile
CID 14122311
7-nitrodibenzothiophen-1-ol
CID 67370482
3-chloro-6-fluoro-N-(2-methoxy-5-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 16959985
3,7-dinitro-1-(trifluoromethyl)dibenzothiophene
CID 23068158
2-chloro-5-nitro-1-benzothiophen-3-ol
CID 130955841

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-iodo-6-nitro-1-benzothiophene?
The IUPAC name of 3-chloro-2-iodo-6-nitro-1-benzothiophene (CID 130884305) is 3-chloro-2-iodo-6-nitro-1-benzothiophene.
What is the SMILES notation for 3-chloro-2-iodo-6-nitro-1-benzothiophene?
The canonical SMILES for 3-chloro-2-iodo-6-nitro-1-benzothiophene is O=[N+]([O-])c1ccc2c(Cl)c(I)sc2c1.
What is the InChIKey of 3-chloro-2-iodo-6-nitro-1-benzothiophene?
The InChIKey is ISNMTSBFKLVLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClINO2S/c9-7-5-2-1-4(11(12)13)3-6(5)14-8(7)10/h1-3H.
What are the key properties of 3-chloro-2-iodo-6-nitro-1-benzothiophene?
3-chloro-2-iodo-6-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 3-chloro-2-iodo-6-nitro-1-benzothiophene is sourced from PubChem (CID 130884305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).