2-iodo-6-methylbenzenecarbothioic S-acid

C8H7IOS — CID 91881633

IUPAC2-iodo-6-methylbenzenecarbothioic S-acid
SMILESCc1cccc(I)c1C(=O)S
InChIInChI=1S/C8H7IOS/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyMKTQVBKDXUWCFZ-UHFFFAOYSA-N
MW278.11 g/mol
LogP2.67
Rot. Bonds1

About 2-iodo-6-methylbenzenecarbothioic S-acid

2-iodo-6-methylbenzenecarbothioic S-acid (PubChem CID 91881633) has the molecular formula C8H7IOS and a molecular weight of 278.11 g/mol. Its IUPAC name is 2-iodo-6-methylbenzenecarbothioic S-acid.

Molecular Properties

Compound Name2-iodo-6-methylbenzenecarbothioic S-acid
PubChem CID91881633
Molecular FormulaC8H7IOS
Molecular Weight278.11 g/mol
Exact Mass277.93
IUPAC Name2-iodo-6-methylbenzenecarbothioic S-acid
SMILESCc1cccc(I)c1C(=O)S
InChIInChI=1S/C8H7IOS/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyMKTQVBKDXUWCFZ-UHFFFAOYSA-N
XLogP2.67
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-iodo-6-methylbenzenecarbothioic S-acid 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

2,6-dimethylbenzenecarbothioic S-acid
CID 91881639
2-iodo-6-methyl-N-propan-2-ylbenzamide
CID 162534014
2,6-dimethylbenzoyl iodide
CID 87941795
methyl 3-[(2-iodo-6-methylbenzoyl)amino]propanoate
CID 71968778
2,6-dimethylbenzoyl fluoride
CID 23235034
2-bromo-1-(2,6-dimethylphenyl)ethanone
CID 14972767
carbanide;1-(2,6-dimethylphenyl)ethanone;yttrium
CID 159397931
N-[3-(3-fluorophenyl)propyl]-2-iodo-6-methylbenzamide
CID 71849358
1-(2-fluoro-6-iodophenyl)ethanone
CID 20777138
(2-iodo-6-methylphenyl)-[(2R)-2-methylthiomorpholin-4-yl]methanone
CID 97007221
1-(2,6-dimethylphenyl)-2-iminoethanone
CID 123933516
1-iodo-2,3-dimethylbenzene;1,2-xylene
CID 175003744

Frequently Asked Questions

What is the IUPAC name of 2-iodo-6-methylbenzenecarbothioic S-acid?
The IUPAC name of 2-iodo-6-methylbenzenecarbothioic S-acid (CID 91881633) is 2-iodo-6-methylbenzenecarbothioic S-acid.
What is the SMILES notation for 2-iodo-6-methylbenzenecarbothioic S-acid?
The canonical SMILES for 2-iodo-6-methylbenzenecarbothioic S-acid is Cc1cccc(I)c1C(=O)S.
What is the InChIKey of 2-iodo-6-methylbenzenecarbothioic S-acid?
The InChIKey is MKTQVBKDXUWCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IOS/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11).
What are the key properties of 2-iodo-6-methylbenzenecarbothioic S-acid?
2-iodo-6-methylbenzenecarbothioic S-acid has a molecular weight of 278.11 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-6-methylbenzenecarbothioic S-acid is sourced from PubChem (CID 91881633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).