methyl 2,3,5,6-tetrachloro-4-ethanethioylbenzoate

C10H6Cl4O2S — CID 139632326

IUPACmethyl 2,3,5,6-tetrachloro-4-ethanethioylbenzoate
SMILESCOC(=O)c1c(Cl)c(Cl)c(C(C)=S)c(Cl)c1Cl
InChIInChI=1S/C10H6Cl4O2S/c1-3(17)4-6(11)8(13)5(10(15)16-2)9(14)7(4)12/h1-2H3
InChIKeyLWXFYGFJLNYURA-UHFFFAOYSA-N
MW332.04 g/mol
LogP4.82
Rot. Bonds2

About methyl 2,3,5,6-tetrachloro-4-ethanethioylbenzoate

methyl 2,3,5,6-tetrachloro-4-ethanethioylbenzoate (PubChem CID 139632326) has the molecular formula C10H6Cl4O2S and a molecular weight of 332.04 g/mol. Its IUPAC name is methyl 2,3,5,6-tetrachloro-4-ethanethioylbenzoate.

Molecular Properties

Compound Namemethyl 2,3,5,6-tetrachloro-4-ethanethioylbenzoate
PubChem CID139632326
Molecular FormulaC10H6Cl4O2S
Molecular Weight332.04 g/mol
Exact Mass329.88
IUPAC Namemethyl 2,3,5,6-tetrachloro-4-ethanethioylbenzoate
SMILESCOC(=O)c1c(Cl)c(Cl)c(C(C)=S)c(Cl)c1Cl
InChIInChI=1S/C10H6Cl4O2S/c1-3(17)4-6(11)8(13)5(10(15)16-2)9(14)7(4)12/h1-2H3
InChIKeyLWXFYGFJLNYURA-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.04
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3,4,5,6-pentachlorobenzoate
CID 12827694
methyl 2,5-dichloro-3,4,6-trifluorobenzoate
CID 134648303
methyl 2,3,4-trichloro-6-fluorobenzoate
CID 166638354
methyl 2,3,4,5-tetrachloro-6-(hydroxycarbamoyl)benzoate
CID 71506602
trimethyl 4-chloro-5,6-dihydroxybenzene-1,2,3-tricarboxylate
CID 53254317
methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate
CID 140966674
methyl 4,6-dichloro-2,5-dimethylpyridine-3-carboxylate
CID 20703477
methyl 3-chloro-2-hydroxy-4,5,6-trimethoxybenzoate
CID 10612541
methyl 3,5-dichloro-2-hydroxy-4,6-dimethoxybenzoate
CID 154361957
methyl 4-chloro-2,6-diiodobenzoate
CID 130775245
methyl 2,6-dichloro-3-methoxybenzoate
CID 72942143
methyl 3,5-bis(2,3,4,5,6-pentachlorophenyl)pyridine-4-carboxylate
CID 134634790

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,5,6-tetrachloro-4-ethanethioylbenzoate?
The IUPAC name of methyl 2,3,5,6-tetrachloro-4-ethanethioylbenzoate (CID 139632326) is methyl 2,3,5,6-tetrachloro-4-ethanethioylbenzoate.
What is the SMILES notation for methyl 2,3,5,6-tetrachloro-4-ethanethioylbenzoate?
The canonical SMILES for methyl 2,3,5,6-tetrachloro-4-ethanethioylbenzoate is COC(=O)c1c(Cl)c(Cl)c(C(C)=S)c(Cl)c1Cl.
What is the InChIKey of methyl 2,3,5,6-tetrachloro-4-ethanethioylbenzoate?
The InChIKey is LWXFYGFJLNYURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl4O2S/c1-3(17)4-6(11)8(13)5(10(15)16-2)9(14)7(4)12/h1-2H3.
What are the key properties of methyl 2,3,5,6-tetrachloro-4-ethanethioylbenzoate?
methyl 2,3,5,6-tetrachloro-4-ethanethioylbenzoate has a molecular weight of 332.04 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,5,6-tetrachloro-4-ethanethioylbenzoate is sourced from PubChem (CID 139632326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).