4-iodo-6-methoxy-1-benzothiophene-7-thiol

C9H7IOS2 — CID 131053809

IUPAC4-iodo-6-methoxy-1-benzothiophene-7-thiol
SMILESCOc1cc(I)c2ccsc2c1S
InChIInChI=1S/C9H7IOS2/c1-11-7-4-6(10)5-2-3-13-9(5)8(7)12/h2-4,12H,1H3
InChIKeyDUNGPHLQONGPHI-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.80
Rot. Bonds1

About 4-iodo-6-methoxy-1-benzothiophene-7-thiol

4-iodo-6-methoxy-1-benzothiophene-7-thiol (PubChem CID 131053809) has the molecular formula C9H7IOS2 and a molecular weight of 322.19 g/mol. Its IUPAC name is 4-iodo-6-methoxy-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name4-iodo-6-methoxy-1-benzothiophene-7-thiol
PubChem CID131053809
Molecular FormulaC9H7IOS2
Molecular Weight322.19 g/mol
Exact Mass321.90
IUPAC Name4-iodo-6-methoxy-1-benzothiophene-7-thiol
SMILESCOc1cc(I)c2ccsc2c1S
InChIInChI=1S/C9H7IOS2/c1-11-7-4-6(10)5-2-3-13-9(5)8(7)12/h2-4,12H,1H3
InChIKeyDUNGPHLQONGPHI-UHFFFAOYSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-iodo-6,7-dimethoxy-1-benzothiophene
CID 131033981
4,6-diiodo-1-benzothiophene-7-thiol
CID 130969520
4,6-diiodo-7-methoxy-1-benzothiophene
CID 130926208
4-iodo-7-methoxy-1-benzothiophen-6-amine
CID 130788859
6-iodo-4-methoxy-1-benzothiophene-7-carbaldehyde
CID 130913388
5-iodo-7-methoxy-1-benzothiophene-4-carbaldehyde
CID 130821345
6-iodo-3-methoxy-1-benzothiophene-7-thiol
CID 130839599
4,6-diiodo-7-methylsulfanyl-1-benzothiophene
CID 130805428
6-iodo-4-methylsulfanyl-1-benzothiophene-7-thiol
CID 130821648
4-iodo-7-methoxy-1-benzothiophen-5-amine
CID 130788772
4,7-dimethoxy-1-benzothiophene
CID 11095506
5-bromo-4,7-dimethoxy-1-benzothiophene
CID 130914431

Frequently Asked Questions

What is the IUPAC name of 4-iodo-6-methoxy-1-benzothiophene-7-thiol?
The IUPAC name of 4-iodo-6-methoxy-1-benzothiophene-7-thiol (CID 131053809) is 4-iodo-6-methoxy-1-benzothiophene-7-thiol.
What is the SMILES notation for 4-iodo-6-methoxy-1-benzothiophene-7-thiol?
The canonical SMILES for 4-iodo-6-methoxy-1-benzothiophene-7-thiol is COc1cc(I)c2ccsc2c1S.
What is the InChIKey of 4-iodo-6-methoxy-1-benzothiophene-7-thiol?
The InChIKey is DUNGPHLQONGPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IOS2/c1-11-7-4-6(10)5-2-3-13-9(5)8(7)12/h2-4,12H,1H3.
What are the key properties of 4-iodo-6-methoxy-1-benzothiophene-7-thiol?
4-iodo-6-methoxy-1-benzothiophene-7-thiol has a molecular weight of 322.19 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-6-methoxy-1-benzothiophene-7-thiol is sourced from PubChem (CID 131053809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).