2-chloro-1-[5-(2-chloroacetyl)-4-methylthiophen-3-yl]ethanone

C9H8Cl2O2S — CID 6539179

IUPAC2-chloro-1-[5-(2-chloroacetyl)-4-methylthiophen-3-yl]ethanone
SMILESCc1c(C(=O)CCl)csc1C(=O)CCl
InChIInChI=1S/C9H8Cl2O2S/c1-5-6(7(12)2-10)4-14-9(5)8(13)3-11/h4H,2-3H2,1H3
InChIKeyGHHXAADUSXIILW-UHFFFAOYSA-N
MW251.13 g/mol
LogP2.90
Rot. Bonds4

About 2-chloro-1-[5-(2-chloroacetyl)-4-methylthiophen-3-yl]ethanone

2-chloro-1-[5-(2-chloroacetyl)-4-methylthiophen-3-yl]ethanone (PubChem CID 6539179) has the molecular formula C9H8Cl2O2S and a molecular weight of 251.13 g/mol. Its IUPAC name is 2-chloro-1-[5-(2-chloroacetyl)-4-methylthiophen-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[5-(2-chloroacetyl)-4-methylthiophen-3-yl]ethanone
PubChem CID6539179
Molecular FormulaC9H8Cl2O2S
Molecular Weight251.13 g/mol
Exact Mass249.96
IUPAC Name2-chloro-1-[5-(2-chloroacetyl)-4-methylthiophen-3-yl]ethanone
SMILESCc1c(C(=O)CCl)csc1C(=O)CCl
InChIInChI=1S/C9H8Cl2O2S/c1-5-6(7(12)2-10)4-14-9(5)8(13)3-11/h4H,2-3H2,1H3
InChIKeyGHHXAADUSXIILW-UHFFFAOYSA-N
XLogP2.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-chloroacetyl)-4-methylthiophen-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[5-(2-chloroacetyl)-4-methylthiophen-3-yl]ethanone (CID 6539179) is 2-chloro-1-[5-(2-chloroacetyl)-4-methylthiophen-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[5-(2-chloroacetyl)-4-methylthiophen-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[5-(2-chloroacetyl)-4-methylthiophen-3-yl]ethanone is Cc1c(C(=O)CCl)csc1C(=O)CCl.
What is the InChIKey of 2-chloro-1-[5-(2-chloroacetyl)-4-methylthiophen-3-yl]ethanone?
The InChIKey is GHHXAADUSXIILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O2S/c1-5-6(7(12)2-10)4-14-9(5)8(13)3-11/h4H,2-3H2,1H3.
What are the key properties of 2-chloro-1-[5-(2-chloroacetyl)-4-methylthiophen-3-yl]ethanone?
2-chloro-1-[5-(2-chloroacetyl)-4-methylthiophen-3-yl]ethanone has a molecular weight of 251.13 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[5-(2-chloroacetyl)-4-methylthiophen-3-yl]ethanone is sourced from PubChem (CID 6539179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).