2-ethyl-5-iodo-1-benzothiophene-6-thiol

C10H9IS2 — CID 130961893

IUPAC2-ethyl-5-iodo-1-benzothiophene-6-thiol
SMILESCCc1cc2cc(I)c(S)cc2s1
InChIInChI=1S/C10H9IS2/c1-2-7-3-6-4-8(11)9(12)5-10(6)13-7/h3-5,12H,2H2,1H3
InChIKeyVAPGEEJESTUBRG-UHFFFAOYSA-N
MW320.22 g/mol
LogP4.36
Rot. Bonds1

About 2-ethyl-5-iodo-1-benzothiophene-6-thiol

2-ethyl-5-iodo-1-benzothiophene-6-thiol (PubChem CID 130961893) has the molecular formula C10H9IS2 and a molecular weight of 320.22 g/mol. Its IUPAC name is 2-ethyl-5-iodo-1-benzothiophene-6-thiol.

Molecular Properties

Compound Name2-ethyl-5-iodo-1-benzothiophene-6-thiol
PubChem CID130961893
Molecular FormulaC10H9IS2
Molecular Weight320.22 g/mol
Exact Mass319.92
IUPAC Name2-ethyl-5-iodo-1-benzothiophene-6-thiol
SMILESCCc1cc2cc(I)c(S)cc2s1
InChIInChI=1S/C10H9IS2/c1-2-7-3-6-4-8(11)9(12)5-10(6)13-7/h3-5,12H,2H2,1H3
InChIKeyVAPGEEJESTUBRG-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,5-diiodo-1-benzothiophene-6-thiol
CID 131029434
2,6-diethyl-1-benzothiophen-5-amine
CID 130914459
6-chloro-2-ethyl-1-benzothiophen-5-amine
CID 130805171
5-(bromomethyl)-6-chloro-2-ethyl-1-benzothiophene
CID 131014328
2-ethyl-4-iodo-1-benzothiophene
CID 135322307
2-ethyl-6-hydroxy-1-benzothiophene-5-carbonitrile
CID 130877320
5-amino-2-(bromomethyl)-1-benzothiophene-6-thiol
CID 130805471
(2-ethyl-1-benzothiophen-6-yl)methanamine
CID 84663632
6-ethyl-5-iodo-2-methoxy-1-benzothiophene
CID 130855342
2-ethyl-5-methoxy-1-benzothiophene-7-thiol
CID 131057574
2-ethylthieno[3,2-c]pyridine
CID 70413721
2-(hydroxymethyl)-6-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130926407

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-iodo-1-benzothiophene-6-thiol?
The IUPAC name of 2-ethyl-5-iodo-1-benzothiophene-6-thiol (CID 130961893) is 2-ethyl-5-iodo-1-benzothiophene-6-thiol.
What is the SMILES notation for 2-ethyl-5-iodo-1-benzothiophene-6-thiol?
The canonical SMILES for 2-ethyl-5-iodo-1-benzothiophene-6-thiol is CCc1cc2cc(I)c(S)cc2s1.
What is the InChIKey of 2-ethyl-5-iodo-1-benzothiophene-6-thiol?
The InChIKey is VAPGEEJESTUBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IS2/c1-2-7-3-6-4-8(11)9(12)5-10(6)13-7/h3-5,12H,2H2,1H3.
What are the key properties of 2-ethyl-5-iodo-1-benzothiophene-6-thiol?
2-ethyl-5-iodo-1-benzothiophene-6-thiol has a molecular weight of 320.22 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-iodo-1-benzothiophene-6-thiol is sourced from PubChem (CID 130961893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).