5-iodo-2-methoxy-1-benzothiophene-7-thiol

C9H7IOS2 — CID 131169474

IUPAC5-iodo-2-methoxy-1-benzothiophene-7-thiol
SMILESCOc1cc2cc(I)cc(S)c2s1
InChIInChI=1S/C9H7IOS2/c1-11-8-3-5-2-6(10)4-7(12)9(5)13-8/h2-4,12H,1H3
InChIKeyRJFCUCGQFFXARJ-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.80
Rot. Bonds1

About 5-iodo-2-methoxy-1-benzothiophene-7-thiol

5-iodo-2-methoxy-1-benzothiophene-7-thiol (PubChem CID 131169474) has the molecular formula C9H7IOS2 and a molecular weight of 322.19 g/mol. Its IUPAC name is 5-iodo-2-methoxy-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name5-iodo-2-methoxy-1-benzothiophene-7-thiol
PubChem CID131169474
Molecular FormulaC9H7IOS2
Molecular Weight322.19 g/mol
Exact Mass321.90
IUPAC Name5-iodo-2-methoxy-1-benzothiophene-7-thiol
SMILESCOc1cc2cc(I)cc(S)c2s1
InChIInChI=1S/C9H7IOS2/c1-11-8-3-5-2-6(10)4-7(12)9(5)13-8/h2-4,12H,1H3
InChIKeyRJFCUCGQFFXARJ-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

5-chloro-2-methoxy-1-benzothiophene-7-thiol
CID 131076226
7-amino-2-methoxy-1-benzothiophene-5-thiol
CID 131123892
2-ethyl-5-methoxy-1-benzothiophene-7-thiol
CID 131057574
7-chloro-2-ethoxy-5-iodo-1-benzothiophene
CID 131218419
7-(bromomethyl)-5-iodo-1-benzothiophene-2-thiol
CID 130969657
4-methoxy-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
CID 58400818
4-iodo-2-methoxy-1-benzothiophene-7-carbaldehyde
CID 130898847
6-ethyl-5-iodo-2-methoxy-1-benzothiophene
CID 130855342
7-fluoro-2-methoxy-1-benzothiophen-6-amine
CID 130956275
7-(bromomethyl)-4-iodo-2-methoxy-1-benzothiophene
CID 130839733
6-chloro-2-methoxy-1-benzothiophen-7-amine
CID 130961312
2-iodo-6-methoxy-1-benzothiophene-4-thiol
CID 131190913

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-methoxy-1-benzothiophene-7-thiol?
The IUPAC name of 5-iodo-2-methoxy-1-benzothiophene-7-thiol (CID 131169474) is 5-iodo-2-methoxy-1-benzothiophene-7-thiol.
What is the SMILES notation for 5-iodo-2-methoxy-1-benzothiophene-7-thiol?
The canonical SMILES for 5-iodo-2-methoxy-1-benzothiophene-7-thiol is COc1cc2cc(I)cc(S)c2s1.
What is the InChIKey of 5-iodo-2-methoxy-1-benzothiophene-7-thiol?
The InChIKey is RJFCUCGQFFXARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IOS2/c1-11-8-3-5-2-6(10)4-7(12)9(5)13-8/h2-4,12H,1H3.
What are the key properties of 5-iodo-2-methoxy-1-benzothiophene-7-thiol?
5-iodo-2-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 5-iodo-2-methoxy-1-benzothiophene-7-thiol is sourced from PubChem (CID 131169474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).