6-iodo-3-methoxy-1-benzothiophene-7-thiol

C9H7IOS2 — CID 130839599

IUPAC6-iodo-3-methoxy-1-benzothiophene-7-thiol
SMILESCOc1csc2c(S)c(I)ccc12
InChIInChI=1S/C9H7IOS2/c1-11-7-4-13-9-5(7)2-3-6(10)8(9)12/h2-4,12H,1H3
InChIKeyPIGNOEMJHFSFEK-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.80
Rot. Bonds1

About 6-iodo-3-methoxy-1-benzothiophene-7-thiol

6-iodo-3-methoxy-1-benzothiophene-7-thiol (PubChem CID 130839599) has the molecular formula C9H7IOS2 and a molecular weight of 322.19 g/mol. Its IUPAC name is 6-iodo-3-methoxy-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name6-iodo-3-methoxy-1-benzothiophene-7-thiol
PubChem CID130839599
Molecular FormulaC9H7IOS2
Molecular Weight322.19 g/mol
Exact Mass321.90
IUPAC Name6-iodo-3-methoxy-1-benzothiophene-7-thiol
SMILESCOc1csc2c(S)c(I)ccc12
InChIInChI=1S/C9H7IOS2/c1-11-7-4-13-9-5(7)2-3-6(10)8(9)12/h2-4,12H,1H3
InChIKeyPIGNOEMJHFSFEK-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

6-fluoro-3-methoxy-1-benzothiophene-7-thiol
CID 130827059
6-methoxy-3-methyl-1-benzothiophene-7-thiol
CID 130971315
7-(chloromethyl)-3-methoxy-1-benzothiophene-6-thiol
CID 131146664
4-iodo-6-methoxy-1-benzothiophene-7-thiol
CID 131053809
6-iodo-7-sulfanyl-1-benzothiophene-3-carboxylic acid
CID 130900271
6-iodo-3-nitro-1-benzothiophene-7-thiol
CID 130789064
7-fluoro-3-iodo-6-methoxy-1-benzothiophene
CID 130792106
7-iodo-3-methoxy-1-benzothiophen-4-amine
CID 130788770
6-hydroxy-3-methoxy-1-benzothiophene-7-carbaldehyde
CID 131145492
6-(chloromethyl)-3-methoxy-1-benzothiophen-7-amine
CID 131215542
7-bromo-5-iodo-3-methoxy-1-benzothiophene
CID 130926576
6-bromo-3-iodo-7-methoxy-1-benzothiophene
CID 130805844

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-methoxy-1-benzothiophene-7-thiol?
The IUPAC name of 6-iodo-3-methoxy-1-benzothiophene-7-thiol (CID 130839599) is 6-iodo-3-methoxy-1-benzothiophene-7-thiol.
What is the SMILES notation for 6-iodo-3-methoxy-1-benzothiophene-7-thiol?
The canonical SMILES for 6-iodo-3-methoxy-1-benzothiophene-7-thiol is COc1csc2c(S)c(I)ccc12.
What is the InChIKey of 6-iodo-3-methoxy-1-benzothiophene-7-thiol?
The InChIKey is PIGNOEMJHFSFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IOS2/c1-11-7-4-13-9-5(7)2-3-6(10)8(9)12/h2-4,12H,1H3.
What are the key properties of 6-iodo-3-methoxy-1-benzothiophene-7-thiol?
6-iodo-3-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 6-iodo-3-methoxy-1-benzothiophene-7-thiol is sourced from PubChem (CID 130839599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).