1-(4-acetylthiophen-2-yl)-2-chloroethanone

C8H7ClO2S — CID 6539172

IUPAC1-(4-acetylthiophen-2-yl)-2-chloroethanone
SMILESCC(=O)c1csc(C(=O)CCl)c1
InChIInChI=1S/C8H7ClO2S/c1-5(10)6-2-8(12-4-6)7(11)3-9/h2,4H,3H2,1H3
InChIKeyZXOHJCAZMWPEQT-UHFFFAOYSA-N
MW202.66 g/mol
LogP2.37
Rot. Bonds3

About 1-(4-acetylthiophen-2-yl)-2-chloroethanone

1-(4-acetylthiophen-2-yl)-2-chloroethanone (PubChem CID 6539172) has the molecular formula C8H7ClO2S and a molecular weight of 202.66 g/mol. Its IUPAC name is 1-(4-acetylthiophen-2-yl)-2-chloroethanone.

Molecular Properties

Compound Name1-(4-acetylthiophen-2-yl)-2-chloroethanone
PubChem CID6539172
Molecular FormulaC8H7ClO2S
Molecular Weight202.66 g/mol
Exact Mass201.99
IUPAC Name1-(4-acetylthiophen-2-yl)-2-chloroethanone
SMILESCC(=O)c1csc(C(=O)CCl)c1
InChIInChI=1S/C8H7ClO2S/c1-5(10)6-2-8(12-4-6)7(11)3-9/h2,4H,3H2,1H3
InChIKeyZXOHJCAZMWPEQT-UHFFFAOYSA-N
XLogP2.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.66
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-1-(2,5-dimethylthiophen-3-yl)ethan-1-one
CID 678545
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
Chloromethyl Thienyl Ketone deriv. 7
CID 6539170
Chloromethyl Thienyl Ketone deriv. 9
CID 6539176
Chloromethyl Thienyl Ketone deriv. 13
CID 6539179
3-Chloro-1-(2-thienyl)-1-propanone
CID 7567855
1-(5-Acetyl-thiophen-2-yl)-2-chloro-ethanone
CID 4165708
2-Chloro-1-(5-methylthiophen-2-yl)ethan-1-one
CID 4962248
5-Acetyl-3-thiophenecarbaldehyde
CID 6484123
2-(5-(2-Chloroacetyl)-4-methylthiophen-3-yl)acetyl chloride
CID 46227308

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylthiophen-2-yl)-2-chloroethanone?
The IUPAC name of 1-(4-acetylthiophen-2-yl)-2-chloroethanone (CID 6539172) is 1-(4-acetylthiophen-2-yl)-2-chloroethanone.
What is the SMILES notation for 1-(4-acetylthiophen-2-yl)-2-chloroethanone?
The canonical SMILES for 1-(4-acetylthiophen-2-yl)-2-chloroethanone is CC(=O)c1csc(C(=O)CCl)c1.
What is the InChIKey of 1-(4-acetylthiophen-2-yl)-2-chloroethanone?
The InChIKey is ZXOHJCAZMWPEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2S/c1-5(10)6-2-8(12-4-6)7(11)3-9/h2,4H,3H2,1H3.
What are the key properties of 1-(4-acetylthiophen-2-yl)-2-chloroethanone?
1-(4-acetylthiophen-2-yl)-2-chloroethanone has a molecular weight of 202.66 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylthiophen-2-yl)-2-chloroethanone is sourced from PubChem (CID 6539172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).