4-iodo-6-nitro-1-benzothiophene-5-thiol

C8H4INO2S2 — CID 130898869

IUPAC4-iodo-6-nitro-1-benzothiophene-5-thiol
SMILESO=[N+]([O-])c1cc2sccc2c(I)c1S
InChIInChI=1S/C8H4INO2S2/c9-7-4-1-2-14-6(4)3-5(8(7)13)10(11)12/h1-3,13H
InChIKeyAERREUONZHXVHJ-UHFFFAOYSA-N
MW337.16 g/mol
LogP3.70
Rot. Bonds1

About 4-iodo-6-nitro-1-benzothiophene-5-thiol

4-iodo-6-nitro-1-benzothiophene-5-thiol (PubChem CID 130898869) has the molecular formula C8H4INO2S2 and a molecular weight of 337.16 g/mol. Its IUPAC name is 4-iodo-6-nitro-1-benzothiophene-5-thiol.

Molecular Properties

Compound Name4-iodo-6-nitro-1-benzothiophene-5-thiol
PubChem CID130898869
Molecular FormulaC8H4INO2S2
Molecular Weight337.16 g/mol
Exact Mass336.87
IUPAC Name4-iodo-6-nitro-1-benzothiophene-5-thiol
SMILESO=[N+]([O-])c1cc2sccc2c(I)c1S
InChIInChI=1S/C8H4INO2S2/c9-7-4-1-2-14-6(4)3-5(8(7)13)10(11)12/h1-3,13H
InChIKeyAERREUONZHXVHJ-UHFFFAOYSA-N
XLogP3.70
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-6-nitro-1-benzothiophene-4-thiol
CID 130884239
4,6-diiodo-5-nitro-1-benzothiophene
CID 130805557
5-bromo-4-iodo-1-benzothiophene-6-thiol
CID 131001287
4-chloro-5-nitro-1-benzothiophene-7-thiol
CID 130955754
2,4-dinitronaphthalene-1-thiol
CID 163754778
6-fluoro-7-iodo-5-nitro-1-benzothiophene
CID 131219074
4-amino-6-iodo-1-benzothiophene-5-thiol
CID 130821173
6-iodo-3-nitro-1-benzothiophene-7-thiol
CID 130789064
3,6-diiodo-5-nitro-1-benzothiophene
CID 131191498
4-iodo-1-benzothiophene-5,6-diol
CID 131034090
4-bromo-7-fluoro-6-nitro-1-benzothiophene
CID 131215392
6-ethyl-5-fluoro-4-iodo-1-benzothiophene
CID 130898645

Frequently Asked Questions

What is the IUPAC name of 4-iodo-6-nitro-1-benzothiophene-5-thiol?
The IUPAC name of 4-iodo-6-nitro-1-benzothiophene-5-thiol (CID 130898869) is 4-iodo-6-nitro-1-benzothiophene-5-thiol.
What is the SMILES notation for 4-iodo-6-nitro-1-benzothiophene-5-thiol?
The canonical SMILES for 4-iodo-6-nitro-1-benzothiophene-5-thiol is O=[N+]([O-])c1cc2sccc2c(I)c1S.
What is the InChIKey of 4-iodo-6-nitro-1-benzothiophene-5-thiol?
The InChIKey is AERREUONZHXVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4INO2S2/c9-7-4-1-2-14-6(4)3-5(8(7)13)10(11)12/h1-3,13H.
What are the key properties of 4-iodo-6-nitro-1-benzothiophene-5-thiol?
4-iodo-6-nitro-1-benzothiophene-5-thiol has a molecular weight of 337.16 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-6-nitro-1-benzothiophene-5-thiol is sourced from PubChem (CID 130898869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).