3-iodo-2,6-dimethylbenzenethiol

C8H9IS — CID 91874812

IUPAC3-iodo-2,6-dimethylbenzenethiol
SMILESCc1ccc(I)c(C)c1S
InChIInChI=1S/C8H9IS/c1-5-3-4-7(9)6(2)8(5)10/h3-4,10H,1-2H3
InChIKeyAXUJPUGIRYRTEC-UHFFFAOYSA-N
MW264.13 g/mol
LogP3.20
Rot. Bonds

About 3-iodo-2,6-dimethylbenzenethiol

3-iodo-2,6-dimethylbenzenethiol (PubChem CID 91874812) has the molecular formula C8H9IS and a molecular weight of 264.13 g/mol. Its IUPAC name is 3-iodo-2,6-dimethylbenzenethiol.

Molecular Properties

Compound Name3-iodo-2,6-dimethylbenzenethiol
PubChem CID91874812
Molecular FormulaC8H9IS
Molecular Weight264.13 g/mol
Exact Mass263.95
IUPAC Name3-iodo-2,6-dimethylbenzenethiol
SMILESCc1ccc(I)c(C)c1S
InChIInChI=1S/C8H9IS/c1-5-3-4-7(9)6(2)8(5)10/h3-4,10H,1-2H3
InChIKeyAXUJPUGIRYRTEC-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.13
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-iodo-2,6-dimethylbenzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6-dimethylbenzene-1,2-dithiol
CID 10036980
3-fluoro-1-iodo-2,4-dimethylbenzene
CID 129014010
3-(bromomethyl)-1-iodo-2,4-dimethylbenzene
CID 171015860
1-iodo-4,5,8-trimethylnaphthalene
CID 134559851
3,6-diiodo-2-methylphenol
CID 131073470
2-iodo-4-methyl-3-sulfanylbenzonitrile
CID 171025898
N-(3-iodo-2,6-dimethylphenyl)acetamide
CID 4608715
1-iodo-4-[(4-iodo-2,3-dimethylphenyl)methyl]-2,3-dimethylbenzene
CID 163209653
3-fluoro-1,2-diiodo-4-methylbenzene
CID 130967572
3-(4-tert-butylphenyl)-1-iodo-2,4-dimethylbenzene
CID 175455440
3-bromo-1,2-diiodo-4-methylbenzene
CID 164606306
2,3-diiodo-6-methylphenol
CID 130788183

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2,6-dimethylbenzenethiol?
The IUPAC name of 3-iodo-2,6-dimethylbenzenethiol (CID 91874812) is 3-iodo-2,6-dimethylbenzenethiol.
What is the SMILES notation for 3-iodo-2,6-dimethylbenzenethiol?
The canonical SMILES for 3-iodo-2,6-dimethylbenzenethiol is Cc1ccc(I)c(C)c1S.
What is the InChIKey of 3-iodo-2,6-dimethylbenzenethiol?
The InChIKey is AXUJPUGIRYRTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IS/c1-5-3-4-7(9)6(2)8(5)10/h3-4,10H,1-2H3.
What are the key properties of 3-iodo-2,6-dimethylbenzenethiol?
3-iodo-2,6-dimethylbenzenethiol has a molecular weight of 264.13 g/mol, XLogP of 3.20, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2,6-dimethylbenzenethiol is sourced from PubChem (CID 91874812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).