2-chloro-1-(5-methylthiophen-2-yl)ethanone

C7H7ClOS — CID 4962248

IUPAC2-chloro-1-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(C(=O)CCl)s1
InChIInChI=1S/C7H7ClOS/c1-5-2-3-7(10-5)6(9)4-8/h2-3H,4H2,1H3
InChIKeyIQLSTLPOEOWEOC-UHFFFAOYSA-N
MW174.65 g/mol
LogP2.48
Rot. Bonds2

About 2-chloro-1-(5-methylthiophen-2-yl)ethanone

2-chloro-1-(5-methylthiophen-2-yl)ethanone (PubChem CID 4962248) has the molecular formula C7H7ClOS and a molecular weight of 174.65 g/mol. Its IUPAC name is 2-chloro-1-(5-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(5-methylthiophen-2-yl)ethanone
PubChem CID4962248
Molecular FormulaC7H7ClOS
Molecular Weight174.65 g/mol
Exact Mass173.99
IUPAC Name2-chloro-1-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(C(=O)CCl)s1
InChIInChI=1S/C7H7ClOS/c1-5-2-3-7(10-5)6(9)4-8/h2-3H,4H2,1H3
InChIKeyIQLSTLPOEOWEOC-UHFFFAOYSA-N
XLogP2.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.65
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(5-methylthiophen-2-yl)ethanone?
The IUPAC name of 2-chloro-1-(5-methylthiophen-2-yl)ethanone (CID 4962248) is 2-chloro-1-(5-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(5-methylthiophen-2-yl)ethanone?
The canonical SMILES for 2-chloro-1-(5-methylthiophen-2-yl)ethanone is Cc1ccc(C(=O)CCl)s1.
What is the InChIKey of 2-chloro-1-(5-methylthiophen-2-yl)ethanone?
The InChIKey is IQLSTLPOEOWEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClOS/c1-5-2-3-7(10-5)6(9)4-8/h2-3H,4H2,1H3.
What are the key properties of 2-chloro-1-(5-methylthiophen-2-yl)ethanone?
2-chloro-1-(5-methylthiophen-2-yl)ethanone has a molecular weight of 174.65 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(5-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 4962248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).