5-ethoxy-7-iodo-1-benzothiophene-6-thiol

C10H9IOS2 — CID 130988096

IUPAC5-ethoxy-7-iodo-1-benzothiophene-6-thiol
SMILESCCOc1cc2ccsc2c(I)c1S
InChIInChI=1S/C10H9IOS2/c1-2-12-7-5-6-3-4-14-10(6)8(11)9(7)13/h3-5,13H,2H2,1H3
InChIKeySJJNIRLMDLDPTN-UHFFFAOYSA-N
MW336.22 g/mol
LogP4.19
Rot. Bonds2

About 5-ethoxy-7-iodo-1-benzothiophene-6-thiol

5-ethoxy-7-iodo-1-benzothiophene-6-thiol (PubChem CID 130988096) has the molecular formula C10H9IOS2 and a molecular weight of 336.22 g/mol. Its IUPAC name is 5-ethoxy-7-iodo-1-benzothiophene-6-thiol.

Molecular Properties

Compound Name5-ethoxy-7-iodo-1-benzothiophene-6-thiol
PubChem CID130988096
Molecular FormulaC10H9IOS2
Molecular Weight336.22 g/mol
Exact Mass335.91
IUPAC Name5-ethoxy-7-iodo-1-benzothiophene-6-thiol
SMILESCCOc1cc2ccsc2c(I)c1S
InChIInChI=1S/C10H9IOS2/c1-2-12-7-5-6-3-4-14-10(6)8(11)9(7)13/h3-5,13H,2H2,1H3
InChIKeySJJNIRLMDLDPTN-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

5-bromo-7-ethoxy-1-benzothiophene-6-thiol
CID 131014234
7-ethoxy-6-iodo-5-methyl-1-benzothiophene
CID 131002181
5-(bromomethyl)-7-iodo-1-benzothiophene-6-thiol
CID 130956690
7-ethoxy-1-benzothiophene
CID 68789103
6-(bromomethyl)-7-iodo-5-methoxy-1-benzothiophene
CID 130855156
4-chloro-7-ethoxy-1-benzothiophene-5-thiol
CID 131096748
5-(chloromethyl)-7-iodo-6-methyl-1-benzothiophene
CID 131002195
6-iodo-5-methoxy-7-methylsulfanyl-1-benzothiophene
CID 131219142
7-ethoxy-6-methyl-1-benzothiophen-5-amine
CID 130898368
6-bromo-5-ethyl-1-benzothiophene-7-thiol
CID 130901233
7-bromo-6-ethoxy-1-benzothiophen-4-amine
CID 131031142
7-ethyl-5-iodo-6-methylsulfanyl-1-benzothiophene
CID 130854626

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-7-iodo-1-benzothiophene-6-thiol?
The IUPAC name of 5-ethoxy-7-iodo-1-benzothiophene-6-thiol (CID 130988096) is 5-ethoxy-7-iodo-1-benzothiophene-6-thiol.
What is the SMILES notation for 5-ethoxy-7-iodo-1-benzothiophene-6-thiol?
The canonical SMILES for 5-ethoxy-7-iodo-1-benzothiophene-6-thiol is CCOc1cc2ccsc2c(I)c1S.
What is the InChIKey of 5-ethoxy-7-iodo-1-benzothiophene-6-thiol?
The InChIKey is SJJNIRLMDLDPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IOS2/c1-2-12-7-5-6-3-4-14-10(6)8(11)9(7)13/h3-5,13H,2H2,1H3.
What are the key properties of 5-ethoxy-7-iodo-1-benzothiophene-6-thiol?
5-ethoxy-7-iodo-1-benzothiophene-6-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 5-ethoxy-7-iodo-1-benzothiophene-6-thiol is sourced from PubChem (CID 130988096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).