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

C9H7IOS2 — CID 131190913

IUPAC2-iodo-6-methoxy-1-benzothiophene-4-thiol
SMILESCOc1cc(S)c2cc(I)sc2c1
InChIInChI=1S/C9H7IOS2/c1-11-5-2-7(12)6-4-9(10)13-8(6)3-5/h2-4,12H,1H3
InChIKeyRPHNERMIMWSLCW-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.80
Rot. Bonds1

About 2-iodo-6-methoxy-1-benzothiophene-4-thiol

2-iodo-6-methoxy-1-benzothiophene-4-thiol (PubChem CID 131190913) has the molecular formula C9H7IOS2 and a molecular weight of 322.19 g/mol. Its IUPAC name is 2-iodo-6-methoxy-1-benzothiophene-4-thiol.

Molecular Properties

Compound Name2-iodo-6-methoxy-1-benzothiophene-4-thiol
PubChem CID131190913
Molecular FormulaC9H7IOS2
Molecular Weight322.19 g/mol
Exact Mass321.90
IUPAC Name2-iodo-6-methoxy-1-benzothiophene-4-thiol
SMILESCOc1cc(S)c2cc(I)sc2c1
InChIInChI=1S/C9H7IOS2/c1-11-5-2-7(12)6-4-9(10)13-8(6)3-5/h2-4,12H,1H3
InChIKeyRPHNERMIMWSLCW-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

3-iodo-5-methoxy-2-methylbenzenethiol
CID 171011526
4-amino-6-methoxy-1-benzothiophen-2-ol
CID 130821157
3-fluoro-6-methoxy-1-benzothiophene-4-thiol
CID 131122789
3-iodo-6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene
CID 11326918
6-methoxy-4-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130805655
5-methoxy-7-sulfanyl-1-benzothiophen-3-ol
CID 131196100
3,7-diiodo-5-methoxy-1-benzothiophene
CID 130866328
2-ethyl-5-methoxy-1-benzothiophene-7-thiol
CID 131057574
phosphane;1,3,5-trimethoxybenzene
CID 175232895
2-chloro-3-(chloromethyl)-6-methoxy-1-benzothiophene
CID 130969587
6-chloro-3-methoxy-1-benzothiophene-2-thiol
CID 130870490
4-(bromomethyl)-2-iodo-1-benzothiophene-5-thiol
CID 130792230

Frequently Asked Questions

What is the IUPAC name of 2-iodo-6-methoxy-1-benzothiophene-4-thiol?
The IUPAC name of 2-iodo-6-methoxy-1-benzothiophene-4-thiol (CID 131190913) is 2-iodo-6-methoxy-1-benzothiophene-4-thiol.
What is the SMILES notation for 2-iodo-6-methoxy-1-benzothiophene-4-thiol?
The canonical SMILES for 2-iodo-6-methoxy-1-benzothiophene-4-thiol is COc1cc(S)c2cc(I)sc2c1.
What is the InChIKey of 2-iodo-6-methoxy-1-benzothiophene-4-thiol?
The InChIKey is RPHNERMIMWSLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IOS2/c1-11-5-2-7(12)6-4-9(10)13-8(6)3-5/h2-4,12H,1H3.
What are the key properties of 2-iodo-6-methoxy-1-benzothiophene-4-thiol?
2-iodo-6-methoxy-1-benzothiophene-4-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 2-iodo-6-methoxy-1-benzothiophene-4-thiol is sourced from PubChem (CID 131190913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).