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

C10H9IS2 — CID 130941172

IUPAC7-ethyl-2-iodo-1-benzothiophene-6-thiol
SMILESCCc1c(S)ccc2cc(I)sc12
InChIInChI=1S/C10H9IS2/c1-2-7-8(12)4-3-6-5-9(11)13-10(6)7/h3-5,12H,2H2,1H3
InChIKeyYJENIVMFAPREMY-UHFFFAOYSA-N
MW320.22 g/mol
LogP4.36
Rot. Bonds1

About 7-ethyl-2-iodo-1-benzothiophene-6-thiol

7-ethyl-2-iodo-1-benzothiophene-6-thiol (PubChem CID 130941172) has the molecular formula C10H9IS2 and a molecular weight of 320.22 g/mol. Its IUPAC name is 7-ethyl-2-iodo-1-benzothiophene-6-thiol.

Molecular Properties

Compound Name7-ethyl-2-iodo-1-benzothiophene-6-thiol
PubChem CID130941172
Molecular FormulaC10H9IS2
Molecular Weight320.22 g/mol
Exact Mass319.92
IUPAC Name7-ethyl-2-iodo-1-benzothiophene-6-thiol
SMILESCCc1c(S)ccc2cc(I)sc12
InChIInChI=1S/C10H9IS2/c1-2-7-8(12)4-3-6-5-9(11)13-10(6)7/h3-5,12H,2H2,1H3
InChIKeyYJENIVMFAPREMY-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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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-iodo-1-benzothiophene-6-thiol?
The IUPAC name of 7-ethyl-2-iodo-1-benzothiophene-6-thiol (CID 130941172) is 7-ethyl-2-iodo-1-benzothiophene-6-thiol.
What is the SMILES notation for 7-ethyl-2-iodo-1-benzothiophene-6-thiol?
The canonical SMILES for 7-ethyl-2-iodo-1-benzothiophene-6-thiol is CCc1c(S)ccc2cc(I)sc12.
What is the InChIKey of 7-ethyl-2-iodo-1-benzothiophene-6-thiol?
The InChIKey is YJENIVMFAPREMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IS2/c1-2-7-8(12)4-3-6-5-9(11)13-10(6)7/h3-5,12H,2H2,1H3.
What are the key properties of 7-ethyl-2-iodo-1-benzothiophene-6-thiol?
7-ethyl-2-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 7-ethyl-2-iodo-1-benzothiophene-6-thiol is sourced from PubChem (CID 130941172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).