(Z)-1,1,1-trichloro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one

C9H7Cl3O2S — CID 12007120

IUPAC(Z)-1,1,1-trichloro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one
SMILESCO/C(=C\C(=O)C(Cl)(Cl)Cl)c1cccs1
InChIInChI=1S/C9H7Cl3O2S/c1-14-6(7-3-2-4-15-7)5-8(13)9(10,11)12/h2-5H,1H3/b6-5-
InChIKeyYZICTSRHXLMNNI-WAYWQWQTSA-N
MW285.58 g/mol
LogP3.67
Rot. Bonds3

About (Z)-1,1,1-trichloro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one

(Z)-1,1,1-trichloro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one (PubChem CID 12007120) has the molecular formula C9H7Cl3O2S and a molecular weight of 285.58 g/mol. Its IUPAC name is (Z)-1,1,1-trichloro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trichloro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one
PubChem CID12007120
Molecular FormulaC9H7Cl3O2S
Molecular Weight285.58 g/mol
Exact Mass283.92
IUPAC Name(Z)-1,1,1-trichloro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one
SMILESCO/C(=C\C(=O)C(Cl)(Cl)Cl)c1cccs1
InChIInChI=1S/C9H7Cl3O2S/c1-14-6(7-3-2-4-15-7)5-8(13)9(10,11)12/h2-5H,1H3/b6-5-
InChIKeyYZICTSRHXLMNNI-WAYWQWQTSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.58
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-3,3,3-trifluoro-1-methoxyprop-1-enyl]thiophene
CID 10679856
2,2-dimethyl-5-thiophen-2-ylhex-4-en-3-one
CID 71404653
methyl 2-oxo-2-thiophen-2-ylacetate
CID 11217486
methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate
CID 12533385
(Z)-3-chloro-4,4-dimethyl-1-thiophen-2-ylpent-2-en-1-one
CID 154635046
methyl (E)-2-amino-4-chloro-3-thiophen-2-ylbut-3-enoate
CID 88662087
tert-butyl 2-thiophen-2-ylpent-2-en-4-ynoate
CID 175217285
formyl thiophene-2-carboxylate
CID 22645353
2-chloro-2-ethyl-1-thiophen-2-ylbutan-1-one
CID 45081139
N-(2-methoxyphenyl)-2-oxo-2-thiophen-2-ylacetamide
CID 82121621
azane;formyl thiophene-2-carboxylate
CID 174676100
methyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate
CID 1100414

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trichloro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one?
The IUPAC name of (Z)-1,1,1-trichloro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one (CID 12007120) is (Z)-1,1,1-trichloro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trichloro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one?
The canonical SMILES for (Z)-1,1,1-trichloro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one is CO/C(=C\C(=O)C(Cl)(Cl)Cl)c1cccs1.
What is the InChIKey of (Z)-1,1,1-trichloro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one?
The InChIKey is YZICTSRHXLMNNI-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H7Cl3O2S/c1-14-6(7-3-2-4-15-7)5-8(13)9(10,11)12/h2-5H,1H3/b6-5-.
What are the key properties of (Z)-1,1,1-trichloro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one?
(Z)-1,1,1-trichloro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one has a molecular weight of 285.58 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trichloro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one is sourced from PubChem (CID 12007120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).