4,4,4-trichloro-1-thiophen-2-ylbutane-1,3-dione

C8H5Cl3O2S — CID 4036146

IUPAC4,4,4-trichloro-1-thiophen-2-ylbutane-1,3-dione
SMILESO=C(CC(=O)C(Cl)(Cl)Cl)c1cccs1
InChIInChI=1S/C8H5Cl3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
InChIKeyMJOMWZOHOXMWBC-UHFFFAOYSA-N
MW271.55 g/mol
LogP3.26
Rot. Bonds3

About 4,4,4-trichloro-1-thiophen-2-ylbutane-1,3-dione

4,4,4-trichloro-1-thiophen-2-ylbutane-1,3-dione (PubChem CID 4036146) has the molecular formula C8H5Cl3O2S and a molecular weight of 271.55 g/mol. Its IUPAC name is 4,4,4-trichloro-1-thiophen-2-ylbutane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trichloro-1-thiophen-2-ylbutane-1,3-dione
PubChem CID4036146
Molecular FormulaC8H5Cl3O2S
Molecular Weight271.55 g/mol
Exact Mass269.91
IUPAC Name4,4,4-trichloro-1-thiophen-2-ylbutane-1,3-dione
SMILESO=C(CC(=O)C(Cl)(Cl)Cl)c1cccs1
InChIInChI=1S/C8H5Cl3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
InChIKeyMJOMWZOHOXMWBC-UHFFFAOYSA-N
XLogP3.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.55
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichloro-1-thiophen-2-ylbutane-1,3-dione?
The IUPAC name of 4,4,4-trichloro-1-thiophen-2-ylbutane-1,3-dione (CID 4036146) is 4,4,4-trichloro-1-thiophen-2-ylbutane-1,3-dione.
What is the SMILES notation for 4,4,4-trichloro-1-thiophen-2-ylbutane-1,3-dione?
The canonical SMILES for 4,4,4-trichloro-1-thiophen-2-ylbutane-1,3-dione is O=C(CC(=O)C(Cl)(Cl)Cl)c1cccs1.
What is the InChIKey of 4,4,4-trichloro-1-thiophen-2-ylbutane-1,3-dione?
The InChIKey is MJOMWZOHOXMWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2.
What are the key properties of 4,4,4-trichloro-1-thiophen-2-ylbutane-1,3-dione?
4,4,4-trichloro-1-thiophen-2-ylbutane-1,3-dione has a molecular weight of 271.55 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichloro-1-thiophen-2-ylbutane-1,3-dione is sourced from PubChem (CID 4036146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).