3-ethyl-5-iodo-4-methylsulfanyl-1-benzothiophene

C11H11IS2 — CID 131223357

IUPAC3-ethyl-5-iodo-4-methylsulfanyl-1-benzothiophene
SMILESCCc1csc2ccc(I)c(SC)c12
InChIInChI=1S/C11H11IS2/c1-3-7-6-14-9-5-4-8(12)11(13-2)10(7)9/h4-6H,3H2,1-2H3
InChIKeyBPHXNMDKUMFQAY-UHFFFAOYSA-N
MW334.25 g/mol
LogP4.79
Rot. Bonds2

About 3-ethyl-5-iodo-4-methylsulfanyl-1-benzothiophene

3-ethyl-5-iodo-4-methylsulfanyl-1-benzothiophene (PubChem CID 131223357) has the molecular formula C11H11IS2 and a molecular weight of 334.25 g/mol. Its IUPAC name is 3-ethyl-5-iodo-4-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name3-ethyl-5-iodo-4-methylsulfanyl-1-benzothiophene
PubChem CID131223357
Molecular FormulaC11H11IS2
Molecular Weight334.25 g/mol
Exact Mass333.93
IUPAC Name3-ethyl-5-iodo-4-methylsulfanyl-1-benzothiophene
SMILESCCc1csc2ccc(I)c(SC)c12
InChIInChI=1S/C11H11IS2/c1-3-7-6-14-9-5-4-8(12)11(13-2)10(7)9/h4-6H,3H2,1-2H3
InChIKeyBPHXNMDKUMFQAY-UHFFFAOYSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-iodo-4-methylsulfanyl-1-benzothiophene?
The IUPAC name of 3-ethyl-5-iodo-4-methylsulfanyl-1-benzothiophene (CID 131223357) is 3-ethyl-5-iodo-4-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 3-ethyl-5-iodo-4-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 3-ethyl-5-iodo-4-methylsulfanyl-1-benzothiophene is CCc1csc2ccc(I)c(SC)c12.
What is the InChIKey of 3-ethyl-5-iodo-4-methylsulfanyl-1-benzothiophene?
The InChIKey is BPHXNMDKUMFQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IS2/c1-3-7-6-14-9-5-4-8(12)11(13-2)10(7)9/h4-6H,3H2,1-2H3.
What are the key properties of 3-ethyl-5-iodo-4-methylsulfanyl-1-benzothiophene?
3-ethyl-5-iodo-4-methylsulfanyl-1-benzothiophene has a molecular weight of 334.25 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-iodo-4-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 131223357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).