2-chloro-1-(2,5-dimethylthiophen-3-yl)ethanone

C8H9ClOS — CID 678545

IUPAC2-chloro-1-(2,5-dimethylthiophen-3-yl)ethanone
SMILESCc1cc(C(=O)CCl)c(C)s1
InChIInChI=1S/C8H9ClOS/c1-5-3-7(6(2)11-5)8(10)4-9/h3H,4H2,1-2H3
InChIKeyJHVAHFKUIQIYAI-UHFFFAOYSA-N
MW188.68 g/mol
LogP2.79
Rot. Bonds2

About 2-chloro-1-(2,5-dimethylthiophen-3-yl)ethanone

2-chloro-1-(2,5-dimethylthiophen-3-yl)ethanone (PubChem CID 678545) has the molecular formula C8H9ClOS and a molecular weight of 188.68 g/mol. Its IUPAC name is 2-chloro-1-(2,5-dimethylthiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2,5-dimethylthiophen-3-yl)ethanone
PubChem CID678545
Molecular FormulaC8H9ClOS
Molecular Weight188.68 g/mol
Exact Mass188.01
IUPAC Name2-chloro-1-(2,5-dimethylthiophen-3-yl)ethanone
SMILESCc1cc(C(=O)CCl)c(C)s1
InChIInChI=1S/C8H9ClOS/c1-5-3-7(6(2)11-5)8(10)4-9/h3H,4H2,1-2H3
InChIKeyJHVAHFKUIQIYAI-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.68
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-1-(2,5-dimethylthiophen-3-yl)ethanone 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-Methyl-2-acetylthiophene
CID 83653
3-Acetyl-2,5-dimethylthiophene
CID 520191
2-(Chloroacetyl)thiophene
CID 2757925
2-Chloro-1-(3-methyl-2-thienyl)-ethanone
CID 6539177
2-Chloro-1-(4-methylthiophen-2-yl)ethan-1-one
CID 6539178
4-(Chloromethyl)thiophene-2-carbaldehyde
CID 1415671
1-(4-Methyl-2-thienyl)ethan-1-one
CID 83654
Chloromethyl Thienyl Ketone deriv. 7
CID 6539170
1-(4-Acetylthiophen-2-yl)-2-chloroethan-1-one
CID 6539172
Chloromethyl Thienyl Ketone deriv. 9
CID 6539176
Chloromethyl Thienyl Ketone deriv. 13
CID 6539179
3-Chloro-1-(2-thienyl)-1-propanone
CID 7567855

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,5-dimethylthiophen-3-yl)ethanone?
The IUPAC name of 2-chloro-1-(2,5-dimethylthiophen-3-yl)ethanone (CID 678545) is 2-chloro-1-(2,5-dimethylthiophen-3-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(2,5-dimethylthiophen-3-yl)ethanone?
The canonical SMILES for 2-chloro-1-(2,5-dimethylthiophen-3-yl)ethanone is Cc1cc(C(=O)CCl)c(C)s1.
What is the InChIKey of 2-chloro-1-(2,5-dimethylthiophen-3-yl)ethanone?
The InChIKey is JHVAHFKUIQIYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClOS/c1-5-3-7(6(2)11-5)8(10)4-9/h3H,4H2,1-2H3.
What are the key properties of 2-chloro-1-(2,5-dimethylthiophen-3-yl)ethanone?
2-chloro-1-(2,5-dimethylthiophen-3-yl)ethanone has a molecular weight of 188.68 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,5-dimethylthiophen-3-yl)ethanone is sourced from PubChem (CID 678545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).