3-chloro-2,5-dimethylthiophene 1,1-dioxide

C6H7ClO2S — CID 12761451

IUPAC3-chloro-2,5-dimethylthiophene 1,1-dioxide
SMILESCC1=CC(Cl)=C(C)S1(=O)=O
InChIInChI=1S/C6H7ClO2S/c1-4-3-6(7)5(2)10(4,8)9/h3H,1-2H3
InChIKeyNYXMCQNMJXXHQQ-UHFFFAOYSA-N
MW178.64 g/mol
LogP1.79
Rot. Bonds

About 3-chloro-2,5-dimethylthiophene 1,1-dioxide

3-chloro-2,5-dimethylthiophene 1,1-dioxide (PubChem CID 12761451) has the molecular formula C6H7ClO2S and a molecular weight of 178.64 g/mol. Its IUPAC name is 3-chloro-2,5-dimethylthiophene 1,1-dioxide.

Molecular Properties

Compound Name3-chloro-2,5-dimethylthiophene 1,1-dioxide
PubChem CID12761451
Molecular FormulaC6H7ClO2S
Molecular Weight178.64 g/mol
Exact Mass177.99
IUPAC Name3-chloro-2,5-dimethylthiophene 1,1-dioxide
SMILESCC1=CC(Cl)=C(C)S1(=O)=O
InChIInChI=1S/C6H7ClO2S/c1-4-3-6(7)5(2)10(4,8)9/h3H,1-2H3
InChIKeyNYXMCQNMJXXHQQ-UHFFFAOYSA-N
XLogP1.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.64
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-chloro-2,5-dimethylthiophene 1,1-dioxide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,5-dimethylthiophene 1,1-dioxide?
The IUPAC name of 3-chloro-2,5-dimethylthiophene 1,1-dioxide (CID 12761451) is 3-chloro-2,5-dimethylthiophene 1,1-dioxide.
What is the SMILES notation for 3-chloro-2,5-dimethylthiophene 1,1-dioxide?
The canonical SMILES for 3-chloro-2,5-dimethylthiophene 1,1-dioxide is CC1=CC(Cl)=C(C)S1(=O)=O.
What is the InChIKey of 3-chloro-2,5-dimethylthiophene 1,1-dioxide?
The InChIKey is NYXMCQNMJXXHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO2S/c1-4-3-6(7)5(2)10(4,8)9/h3H,1-2H3.
What are the key properties of 3-chloro-2,5-dimethylthiophene 1,1-dioxide?
3-chloro-2,5-dimethylthiophene 1,1-dioxide has a molecular weight of 178.64 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,5-dimethylthiophene 1,1-dioxide is sourced from PubChem (CID 12761451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).