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

C8H7ClN2O3S — CID 66367174

IUPACmethyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1ncnc(Cl)c1C=O
InChIInChI=1S/C8H7ClN2O3S/c1-14-6(13)3-15-8-5(2-12)7(9)10-4-11-8/h2,4H,3H2,1H3
InChIKeyWOBNSSYFLKULEI-UHFFFAOYSA-N
MW246.67 g/mol
LogP1.21
Rot. Bonds4

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

methyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate (PubChem CID 66367174) has the molecular formula C8H7ClN2O3S and a molecular weight of 246.67 g/mol. Its IUPAC name is methyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate
PubChem CID66367174
Molecular FormulaC8H7ClN2O3S
Molecular Weight246.67 g/mol
Exact Mass245.99
IUPAC Namemethyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1ncnc(Cl)c1C=O
InChIInChI=1S/C8H7ClN2O3S/c1-14-6(13)3-15-8-5(2-12)7(9)10-4-11-8/h2,4H,3H2,1H3
InChIKeyWOBNSSYFLKULEI-UHFFFAOYSA-N
XLogP1.21
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.67
LogP ≤ 51.21
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
Ethyl 2-(6-chloro-5-formylpyrimidin-4-ylthio)acetate
CID 57434161
(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 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 methyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate (CID 66367174) is methyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate is COC(=O)CSc1ncnc(Cl)c1C=O.
What is the InChIKey of methyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is WOBNSSYFLKULEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O3S/c1-14-6(13)3-15-8-5(2-12)7(9)10-4-11-8/h2,4H,3H2,1H3.
What are the key properties of methyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate?
methyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 246.67 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 66367174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).