2-chloro-1-[4-(2-chloroacetyl)thiophen-2-yl]ethanone

C8H6Cl2O2S — CID 6539170

IUPAC2-chloro-1-[4-(2-chloroacetyl)thiophen-2-yl]ethanone
SMILESO=C(CCl)c1csc(C(=O)CCl)c1
InChIInChI=1S/C8H6Cl2O2S/c9-2-6(11)5-1-8(13-4-5)7(12)3-10/h1,4H,2-3H2
InChIKeyNPVDBYOXXFTZQT-UHFFFAOYSA-N
MW237.11 g/mol
LogP2.59
Rot. Bonds4

About 2-chloro-1-[4-(2-chloroacetyl)thiophen-2-yl]ethanone

2-chloro-1-[4-(2-chloroacetyl)thiophen-2-yl]ethanone (PubChem CID 6539170) has the molecular formula C8H6Cl2O2S and a molecular weight of 237.11 g/mol. Its IUPAC name is 2-chloro-1-[4-(2-chloroacetyl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(2-chloroacetyl)thiophen-2-yl]ethanone
PubChem CID6539170
Molecular FormulaC8H6Cl2O2S
Molecular Weight237.11 g/mol
Exact Mass235.95
IUPAC Name2-chloro-1-[4-(2-chloroacetyl)thiophen-2-yl]ethanone
SMILESO=C(CCl)c1csc(C(=O)CCl)c1
InChIInChI=1S/C8H6Cl2O2S/c9-2-6(11)5-1-8(13-4-5)7(12)3-10/h1,4H,2-3H2
InChIKeyNPVDBYOXXFTZQT-UHFFFAOYSA-N
XLogP2.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.11
LogP ≤ 52.59
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
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
2,2-Dichloro-1-(thiophen-2-yl)ethanone
CID 11084758
2-(5-(2-Chloroacetyl)-4-methylthiophen-3-yl)acetyl chloride
CID 46227308
1-[4-(Chloromethyl)-2-Thienyl]Ethanone
CID 1415670
4,4,4-Trichloro-1-(thiophen-2-yl)butane-1,3-dione
CID 4036146

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(2-chloroacetyl)thiophen-2-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(2-chloroacetyl)thiophen-2-yl]ethanone (CID 6539170) is 2-chloro-1-[4-(2-chloroacetyl)thiophen-2-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(2-chloroacetyl)thiophen-2-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(2-chloroacetyl)thiophen-2-yl]ethanone is O=C(CCl)c1csc(C(=O)CCl)c1.
What is the InChIKey of 2-chloro-1-[4-(2-chloroacetyl)thiophen-2-yl]ethanone?
The InChIKey is NPVDBYOXXFTZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O2S/c9-2-6(11)5-1-8(13-4-5)7(12)3-10/h1,4H,2-3H2.
What are the key properties of 2-chloro-1-[4-(2-chloroacetyl)thiophen-2-yl]ethanone?
2-chloro-1-[4-(2-chloroacetyl)thiophen-2-yl]ethanone has a molecular weight of 237.11 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(2-chloroacetyl)thiophen-2-yl]ethanone is sourced from PubChem (CID 6539170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).