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

C10H9IS — CID 131029346

IUPAC4-iodo-3,7-dimethyl-1-benzothiophene
SMILESCc1ccc(I)c2c(C)csc12
InChIInChI=1S/C10H9IS/c1-6-3-4-8(11)9-7(2)5-12-10(6)9/h3-5H,1-2H3
InChIKeyIRYKBBJOTTVEMJ-UHFFFAOYSA-N
MW288.15 g/mol
LogP4.12
Rot. Bonds

About 4-iodo-3,7-dimethyl-1-benzothiophene

4-iodo-3,7-dimethyl-1-benzothiophene (PubChem CID 131029346) has the molecular formula C10H9IS and a molecular weight of 288.15 g/mol. Its IUPAC name is 4-iodo-3,7-dimethyl-1-benzothiophene.

Molecular Properties

Compound Name4-iodo-3,7-dimethyl-1-benzothiophene
PubChem CID131029346
Molecular FormulaC10H9IS
Molecular Weight288.15 g/mol
Exact Mass287.95
IUPAC Name4-iodo-3,7-dimethyl-1-benzothiophene
SMILESCc1ccc(I)c2c(C)csc12
InChIInChI=1S/C10H9IS/c1-6-3-4-8(11)9-7(2)5-12-10(6)9/h3-5H,1-2H3
InChIKeyIRYKBBJOTTVEMJ-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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Related Compounds

1-iodo-4,5,8-trimethylnaphthalene
CID 134559851
4,7-dichloro-3-methyl-1-benzothiophene
CID 91881908
3-(difluoromethyl)-7-methyl-1-benzothiophen-4-amine
CID 130805230
4,6-diiodo-3-methyl-1-benzothiophene
CID 131218326
2-(3-fluoro-7-methyl-1-benzothiophen-4-yl)acetonitrile
CID 131053966
3-fluoro-1,2-diiodo-4-methylbenzene
CID 130967572
3-fluoro-1-iodo-2,4-dimethylbenzene
CID 129014010
7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130805969
4-fluoro-3-methyl-1-benzothiophene-7-carbonitrile
CID 131058049
3,5-dimethyl-1-benzothiophen-4-ol
CID 91882001
3-fluoro-7-methoxy-4-methyl-1-benzothiophene
CID 130883958
4-(chloromethyl)-3-methoxy-7-methyl-1-benzothiophene
CID 130898608

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3,7-dimethyl-1-benzothiophene?
The IUPAC name of 4-iodo-3,7-dimethyl-1-benzothiophene (CID 131029346) is 4-iodo-3,7-dimethyl-1-benzothiophene.
What is the SMILES notation for 4-iodo-3,7-dimethyl-1-benzothiophene?
The canonical SMILES for 4-iodo-3,7-dimethyl-1-benzothiophene is Cc1ccc(I)c2c(C)csc12.
What is the InChIKey of 4-iodo-3,7-dimethyl-1-benzothiophene?
The InChIKey is IRYKBBJOTTVEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IS/c1-6-3-4-8(11)9-7(2)5-12-10(6)9/h3-5H,1-2H3.
What are the key properties of 4-iodo-3,7-dimethyl-1-benzothiophene?
4-iodo-3,7-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 4-iodo-3,7-dimethyl-1-benzothiophene is sourced from PubChem (CID 131029346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).