4,4,4-trichloro-3-imino-1-thiophen-2-ylbutan-1-one

C8H6Cl3NOS — CID 6943805

IUPAC4,4,4-trichloro-3-imino-1-thiophen-2-ylbutan-1-one
SMILES[H]/N=C(/CC(=O)c1cccs1)C(Cl)(Cl)Cl
InChIInChI=1S/C8H6Cl3NOS/c9-8(10,11)7(12)4-5(13)6-2-1-3-14-6/h1-3,12H,4H2/b12-7-
InChIKeyZEFCPUVPWXNMBM-GHXNOFRVSA-N
MW270.57 g/mol
LogP3.71
Rot. Bonds3

About 4,4,4-trichloro-3-imino-1-thiophen-2-ylbutan-1-one

4,4,4-trichloro-3-imino-1-thiophen-2-ylbutan-1-one (PubChem CID 6943805) has the molecular formula C8H6Cl3NOS and a molecular weight of 270.57 g/mol. Its IUPAC name is 4,4,4-trichloro-3-imino-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trichloro-3-imino-1-thiophen-2-ylbutan-1-one
PubChem CID6943805
Molecular FormulaC8H6Cl3NOS
Molecular Weight270.57 g/mol
Exact Mass268.92
IUPAC Name4,4,4-trichloro-3-imino-1-thiophen-2-ylbutan-1-one
SMILES[H]/N=C(/CC(=O)c1cccs1)C(Cl)(Cl)Cl
InChIInChI=1S/C8H6Cl3NOS/c9-8(10,11)7(12)4-5(13)6-2-1-3-14-6/h1-3,12H,4H2/b12-7-
InChIKeyZEFCPUVPWXNMBM-GHXNOFRVSA-N
XLogP3.71
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.57
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dioxo-4-thiophen-2-ylbutanoic acid
CID 2771674
N-(thiophene-2-carboximidoyl)thiophene-2-carboxamide
CID 171130036
amino 3-oxo-3-thiophen-2-ylpropanoate
CID 68635142
1-thiophen-2-ylpropan-1-one
CID 26179
N,N-diethyl-3-oxo-3-thiophen-2-ylpropanamide
CID 22925217
1-(2-sulfanylphenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 154715547
europium;1-(4-fluorophenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 157335642
2-chloro-2-ethyl-1-thiophen-2-ylbutan-1-one
CID 45081139
5-chloro-N-(2-oxo-2-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 58248868
(Z)-1,1,1-trichloro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one
CID 12007120
dimethyl-(2-oxo-2-thiophen-2-ylethyl)sulfanium
CID 5200476
1-thiophen-2-ylpentane-1,4-dione
CID 2741853

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichloro-3-imino-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4,4,4-trichloro-3-imino-1-thiophen-2-ylbutan-1-one (CID 6943805) is 4,4,4-trichloro-3-imino-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4,4,4-trichloro-3-imino-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4,4,4-trichloro-3-imino-1-thiophen-2-ylbutan-1-one is [H]/N=C(/CC(=O)c1cccs1)C(Cl)(Cl)Cl.
What is the InChIKey of 4,4,4-trichloro-3-imino-1-thiophen-2-ylbutan-1-one?
The InChIKey is ZEFCPUVPWXNMBM-GHXNOFRVSA-N. The full InChI is InChI=1S/C8H6Cl3NOS/c9-8(10,11)7(12)4-5(13)6-2-1-3-14-6/h1-3,12H,4H2/b12-7-.
What are the key properties of 4,4,4-trichloro-3-imino-1-thiophen-2-ylbutan-1-one?
4,4,4-trichloro-3-imino-1-thiophen-2-ylbutan-1-one has a molecular weight of 270.57 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichloro-3-imino-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 6943805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).