O-ethyl 2-(4,6-dichloropyrimidin-2-yl)ethanethioate

C8H8Cl2N2OS — CID 54036785

IUPACO-ethyl 2-(4,6-dichloropyrimidin-2-yl)ethanethioate
SMILESCCOC(=S)Cc1nc(Cl)cc(Cl)n1
InChIInChI=1S/C8H8Cl2N2OS/c1-2-13-8(14)4-7-11-5(9)3-6(10)12-7/h3H,2,4H2,1H3
InChIKeyLJNLERPJBXDRKW-UHFFFAOYSA-N
MW251.14 g/mol
LogP2.69
Rot. Bonds3

About O-ethyl 2-(4,6-dichloropyrimidin-2-yl)ethanethioate

O-ethyl 2-(4,6-dichloropyrimidin-2-yl)ethanethioate (PubChem CID 54036785) has the molecular formula C8H8Cl2N2OS and a molecular weight of 251.14 g/mol. Its IUPAC name is O-ethyl 2-(4,6-dichloropyrimidin-2-yl)ethanethioate.

Molecular Properties

Compound NameO-ethyl 2-(4,6-dichloropyrimidin-2-yl)ethanethioate
PubChem CID54036785
Molecular FormulaC8H8Cl2N2OS
Molecular Weight251.14 g/mol
Exact Mass249.97
IUPAC NameO-ethyl 2-(4,6-dichloropyrimidin-2-yl)ethanethioate
SMILESCCOC(=S)Cc1nc(Cl)cc(Cl)n1
InChIInChI=1S/C8H8Cl2N2OS/c1-2-13-8(14)4-7-11-5(9)3-6(10)12-7/h3H,2,4H2,1H3
InChIKeyLJNLERPJBXDRKW-UHFFFAOYSA-N
XLogP2.69
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.14
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-amino-6-chloropyrimidin-2-yl)acetate
CID 13060218
ethyl 2,6-dichloro-3-hydroxypyridine-4-carboxylate
CID 122705836
ethyl N-carbamothioyl-N-(6-chloro-2-methylpyrimidin-4-yl)carbamate
CID 87636345
ethyl 6-chloro-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 134662492
ethyl (2S)-2-(4,6-dichloropyrimidin-2-yl)sulfanylbutanoate
CID 125472288
ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate
CID 46899908
4,6-dichloro-2-(iodomethyl)pyrimidine
CID 86049608
(4-chloro-6-ethylpyrimidin-2-yl)methanamine
CID 55262955
4-chloro-2-ethyl-6-(5-methylthiophen-3-yl)pyrimidine
CID 80936398
ethyl 2-chloro-7-methylquinoline-4-carboxylate
CID 143772126
ethyl 2-[6-chloro-3-(difluoromethyl)-2-methyl-4-pyridinyl]acetate
CID 134685552
4-chloro-2,6-diethylpyrimidine
CID 43557605

Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-(4,6-dichloropyrimidin-2-yl)ethanethioate?
The IUPAC name of O-ethyl 2-(4,6-dichloropyrimidin-2-yl)ethanethioate (CID 54036785) is O-ethyl 2-(4,6-dichloropyrimidin-2-yl)ethanethioate.
What is the SMILES notation for O-ethyl 2-(4,6-dichloropyrimidin-2-yl)ethanethioate?
The canonical SMILES for O-ethyl 2-(4,6-dichloropyrimidin-2-yl)ethanethioate is CCOC(=S)Cc1nc(Cl)cc(Cl)n1.
What is the InChIKey of O-ethyl 2-(4,6-dichloropyrimidin-2-yl)ethanethioate?
The InChIKey is LJNLERPJBXDRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2OS/c1-2-13-8(14)4-7-11-5(9)3-6(10)12-7/h3H,2,4H2,1H3.
What are the key properties of O-ethyl 2-(4,6-dichloropyrimidin-2-yl)ethanethioate?
O-ethyl 2-(4,6-dichloropyrimidin-2-yl)ethanethioate has a molecular weight of 251.14 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-(4,6-dichloropyrimidin-2-yl)ethanethioate is sourced from PubChem (CID 54036785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).