2-ethoxy-7-iodo-1-benzothiophene-3-thiol

C10H9IOS2 — CID 130898611

IUPAC2-ethoxy-7-iodo-1-benzothiophene-3-thiol
SMILESCCOc1sc2c(I)cccc2c1S
InChIInChI=1S/C10H9IOS2/c1-2-12-10-8(13)6-4-3-5-7(11)9(6)14-10/h3-5,13H,2H2,1H3
InChIKeyNFABTSORRIZVQI-UHFFFAOYSA-N
MW336.22 g/mol
LogP4.19
Rot. Bonds2

About 2-ethoxy-7-iodo-1-benzothiophene-3-thiol

2-ethoxy-7-iodo-1-benzothiophene-3-thiol (PubChem CID 130898611) has the molecular formula C10H9IOS2 and a molecular weight of 336.22 g/mol. Its IUPAC name is 2-ethoxy-7-iodo-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name2-ethoxy-7-iodo-1-benzothiophene-3-thiol
PubChem CID130898611
Molecular FormulaC10H9IOS2
Molecular Weight336.22 g/mol
Exact Mass335.91
IUPAC Name2-ethoxy-7-iodo-1-benzothiophene-3-thiol
SMILESCCOc1sc2c(I)cccc2c1S
InChIInChI=1S/C10H9IOS2/c1-2-12-10-8(13)6-4-3-5-7(11)9(6)14-10/h3-5,13H,2H2,1H3
InChIKeyNFABTSORRIZVQI-UHFFFAOYSA-N
XLogP4.19
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 54.19
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

2-(chloromethyl)-7-iodo-1-benzothiophene-3-thiol
CID 130988103
2-ethoxy-1,3-diiodobenzene
CID 165359155
3-bromo-7-chloro-2-ethoxy-1-benzothiophene
CID 130786023
2,7-diiodo-3-methyl-1-benzothiophene
CID 130914423
7-iodo-1-benzothiophene-2,3-diol
CID 131215768
7-iodo-1-benzothiophene-2,3-diamine
CID 131001187
2-ethoxy-6-iodophenol
CID 171366674
7-bromo-2-ethyl-1-benzothiophene-3-thiol
CID 130883111
2-bromo-7-iodo-1-benzothiophene-3-carbaldehyde
CID 130885028
2-ethoxy-8-iodo-1H-quinolin-4-one
CID 143166869
7-iodo-2-methyl-3-nitro-1-benzothiophene
CID 130805542
2-amino-4-ethoxy-1-benzothiophene-3-thiol
CID 130816645

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-7-iodo-1-benzothiophene-3-thiol?
The IUPAC name of 2-ethoxy-7-iodo-1-benzothiophene-3-thiol (CID 130898611) is 2-ethoxy-7-iodo-1-benzothiophene-3-thiol.
What is the SMILES notation for 2-ethoxy-7-iodo-1-benzothiophene-3-thiol?
The canonical SMILES for 2-ethoxy-7-iodo-1-benzothiophene-3-thiol is CCOc1sc2c(I)cccc2c1S.
What is the InChIKey of 2-ethoxy-7-iodo-1-benzothiophene-3-thiol?
The InChIKey is NFABTSORRIZVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IOS2/c1-2-12-10-8(13)6-4-3-5-7(11)9(6)14-10/h3-5,13H,2H2,1H3.
What are the key properties of 2-ethoxy-7-iodo-1-benzothiophene-3-thiol?
2-ethoxy-7-iodo-1-benzothiophene-3-thiol has a molecular weight of 336.22 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-7-iodo-1-benzothiophene-3-thiol is sourced from PubChem (CID 130898611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).