3-iodo-5,7-dimethyl-1-benzothiophene

C10H9IS — CID 131053740

IUPAC3-iodo-5,7-dimethyl-1-benzothiophene
SMILESCc1cc(C)c2scc(I)c2c1
InChIInChI=1S/C10H9IS/c1-6-3-7(2)10-8(4-6)9(11)5-12-10/h3-5H,1-2H3
InChIKeyWIZKVYLNLFCDJR-UHFFFAOYSA-N
MW288.15 g/mol
LogP4.12
Rot. Bonds

About 3-iodo-5,7-dimethyl-1-benzothiophene

3-iodo-5,7-dimethyl-1-benzothiophene (PubChem CID 131053740) has the molecular formula C10H9IS and a molecular weight of 288.15 g/mol. Its IUPAC name is 3-iodo-5,7-dimethyl-1-benzothiophene.

Molecular Properties

Compound Name3-iodo-5,7-dimethyl-1-benzothiophene
PubChem CID131053740
Molecular FormulaC10H9IS
Molecular Weight288.15 g/mol
Exact Mass287.95
IUPAC Name3-iodo-5,7-dimethyl-1-benzothiophene
SMILESCc1cc(C)c2scc(I)c2c1
InChIInChI=1S/C10H9IS/c1-6-3-7(2)10-8(4-6)9(11)5-12-10/h3-5H,1-2H3
InChIKeyWIZKVYLNLFCDJR-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-iodo-5,7-dimethyl-1-benzothiophene?
The IUPAC name of 3-iodo-5,7-dimethyl-1-benzothiophene (CID 131053740) is 3-iodo-5,7-dimethyl-1-benzothiophene.
What is the SMILES notation for 3-iodo-5,7-dimethyl-1-benzothiophene?
The canonical SMILES for 3-iodo-5,7-dimethyl-1-benzothiophene is Cc1cc(C)c2scc(I)c2c1.
What is the InChIKey of 3-iodo-5,7-dimethyl-1-benzothiophene?
The InChIKey is WIZKVYLNLFCDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IS/c1-6-3-7(2)10-8(4-6)9(11)5-12-10/h3-5H,1-2H3.
What are the key properties of 3-iodo-5,7-dimethyl-1-benzothiophene?
3-iodo-5,7-dimethyl-1-benzothiophene has a molecular weight of 288.15 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5,7-dimethyl-1-benzothiophene is sourced from PubChem (CID 131053740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).