ethyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate

C9H9ClN2O3S — CID 57434161

IUPACethyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1ncnc(Cl)c1C=O
InChIInChI=1S/C9H9ClN2O3S/c1-2-15-7(14)4-16-9-6(3-13)8(10)11-5-12-9/h3,5H,2,4H2,1H3
InChIKeyVDSBOEQGSANQBS-UHFFFAOYSA-N
MW260.70 g/mol
LogP1.60
Rot. Bonds5

About ethyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate

ethyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate (PubChem CID 57434161) has the molecular formula C9H9ClN2O3S and a molecular weight of 260.70 g/mol. Its IUPAC name is ethyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate
PubChem CID57434161
Molecular FormulaC9H9ClN2O3S
Molecular Weight260.70 g/mol
Exact Mass260.00
IUPAC Nameethyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1ncnc(Cl)c1C=O
InChIInChI=1S/C9H9ClN2O3S/c1-2-15-7(14)4-16-9-6(3-13)8(10)11-5-12-9/h3,5H,2,4H2,1H3
InChIKeyVDSBOEQGSANQBS-UHFFFAOYSA-N
XLogP1.60
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.70
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-Amino-6-chloro-5-formyl-pyrimidin-4-ylsulfanyl)-acetic acid methyl ester
CID 11499906
6-Chloro-5-formyl-2-methylthio-4-thiocyanatopyrimidine
CID 11230333
Ethyl [(4,6-dichloro-5-formylpyrimidin-2-yl)-sulfanyl]acetate
CID 129757485
Ethyl 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate
CID 16096308
2-(6-Chloro-5-formylpyrimidin-4-yl)sulfanylacetic acid
CID 17965824
4-Chloro-6-methylsulfanylpyrimidine-5-carbaldehyde
CID 23383689
(6-Chloro-5-formyl-2-methylsulfanyl-pyrimidin-4-ylsulfanyl)-acetic acid methyl ester
CID 59376426
(6-Chloro-5-formyl-2-methylsulfanyl-pyrimidin-4-ylsulfanyl)-acetic acid ethyl ester
CID 59647121
Methyl [(6-chloro-5-formylpyrimidin-4-yl)thio]acetate
CID 66367174
Methyl 4-chloro-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate
CID 87719587
2,4-Dichloro-6-pentylsulfanylpyrimidine-5-carbaldehyde
CID 88704977
4-Chloro-2-methylsulfanyl-6-(2-oxoethylsulfanyl)pyrimidine-5-carbaldehyde
CID 89304679

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate (CID 57434161) is ethyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate is CCOC(=O)CSc1ncnc(Cl)c1C=O.
What is the InChIKey of ethyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is VDSBOEQGSANQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O3S/c1-2-15-7(14)4-16-9-6(3-13)8(10)11-5-12-9/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate?
ethyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 260.70 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 57434161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).