O-(4-chlorophenyl) 2-chloro-2-oxoethanethioate

C8H4Cl2O2S — CID 168864372

IUPACO-(4-chlorophenyl) 2-chloro-2-oxoethanethioate
SMILESO=C(Cl)C(=S)Oc1ccc(Cl)cc1
InChIInChI=1S/C8H4Cl2O2S/c9-5-1-3-6(4-2-5)12-8(13)7(10)11/h1-4H
InChIKeyCUXPBOOAOLPUGU-UHFFFAOYSA-N
MW235.09 g/mol
LogP2.81
Rot. Bonds2

About O-(4-chlorophenyl) 2-chloro-2-oxoethanethioate

O-(4-chlorophenyl) 2-chloro-2-oxoethanethioate (PubChem CID 168864372) has the molecular formula C8H4Cl2O2S and a molecular weight of 235.09 g/mol. Its IUPAC name is O-(4-chlorophenyl) 2-chloro-2-oxoethanethioate.

Molecular Properties

Compound NameO-(4-chlorophenyl) 2-chloro-2-oxoethanethioate
PubChem CID168864372
Molecular FormulaC8H4Cl2O2S
Molecular Weight235.09 g/mol
Exact Mass233.93
IUPAC NameO-(4-chlorophenyl) 2-chloro-2-oxoethanethioate
SMILESO=C(Cl)C(=S)Oc1ccc(Cl)cc1
InChIInChI=1S/C8H4Cl2O2S/c9-5-1-3-6(4-2-5)12-8(13)7(10)11/h1-4H
InChIKeyCUXPBOOAOLPUGU-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.09
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl) acetate
CID 13410
(4-chlorophenyl) 2-oxopropanoate
CID 22420053
(NE,1E)-N-[chloro-(4-chlorophenoxy)methylidene]-1-(4-chlorophenoxy)methanehydrazonoyl chloride
CID 11326398
(E)-2-(4-chlorophenoxy)but-2-enedioic acid
CID 5383727
(4-chlorophenyl) cycloprop-2-ene-1-carboxylate
CID 175603211
bis(4-chlorophenoxy)methanimine
CID 15716338
(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
CID 10503577
(E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid
CID 6439541
[4-(4-chlorophenoxy)phenyl] ethyl carbonate
CID 146594129
(4-chlorophenyl) 3-(4-chlorophenyl)prop-2-ynoate
CID 162411096
(4-chlorophenyl) [(bromo-λ3-iodanylidene)-λ3-iodanyl]formate
CID 88730372
(4-chlorophenyl) 2-methoxyacetate
CID 849221

Frequently Asked Questions

What is the IUPAC name of O-(4-chlorophenyl) 2-chloro-2-oxoethanethioate?
The IUPAC name of O-(4-chlorophenyl) 2-chloro-2-oxoethanethioate (CID 168864372) is O-(4-chlorophenyl) 2-chloro-2-oxoethanethioate.
What is the SMILES notation for O-(4-chlorophenyl) 2-chloro-2-oxoethanethioate?
The canonical SMILES for O-(4-chlorophenyl) 2-chloro-2-oxoethanethioate is O=C(Cl)C(=S)Oc1ccc(Cl)cc1.
What is the InChIKey of O-(4-chlorophenyl) 2-chloro-2-oxoethanethioate?
The InChIKey is CUXPBOOAOLPUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2O2S/c9-5-1-3-6(4-2-5)12-8(13)7(10)11/h1-4H.
What are the key properties of O-(4-chlorophenyl) 2-chloro-2-oxoethanethioate?
O-(4-chlorophenyl) 2-chloro-2-oxoethanethioate has a molecular weight of 235.09 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-chlorophenyl) 2-chloro-2-oxoethanethioate is sourced from PubChem (CID 168864372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).