methyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate

C9H9ClN2O3S2 — CID 59376426

IUPACmethyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(SC)nc(Cl)c1C=O
InChIInChI=1S/C9H9ClN2O3S2/c1-15-6(14)4-17-8-5(3-13)7(10)11-9(12-8)16-2/h3H,4H2,1-2H3
InChIKeyMPTSUJRKFMNRPA-UHFFFAOYSA-N
MW292.77 g/mol
LogP1.93
Rot. Bonds5

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

methyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate (PubChem CID 59376426) has the molecular formula C9H9ClN2O3S2 and a molecular weight of 292.77 g/mol. Its IUPAC name is methyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate
PubChem CID59376426
Molecular FormulaC9H9ClN2O3S2
Molecular Weight292.77 g/mol
Exact Mass291.97
IUPAC Namemethyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc(SC)nc(Cl)c1C=O
InChIInChI=1S/C9H9ClN2O3S2/c1-15-6(14)4-17-8-5(3-13)7(10)11-9(12-8)16-2/h3H,4H2,1-2H3
InChIKeyMPTSUJRKFMNRPA-UHFFFAOYSA-N
XLogP1.93
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
Methyl 2-butylsulfanyl-4,6-dichloropyrimidine-5-carboxylate
CID 46854259
Ethyl 2-(6-chloro-5-formylpyrimidin-4-ylthio)acetate
CID 57434161
(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
Ethyl (6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-ylsulfanyl)acetate
CID 86617251
Methyl 4-chloro-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate
CID 87719587

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of methyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate (CID 59376426) is methyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate is COC(=O)CSc1nc(SC)nc(Cl)c1C=O.
What is the InChIKey of methyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is MPTSUJRKFMNRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O3S2/c1-15-6(14)4-17-8-5(3-13)7(10)11-9(12-8)16-2/h3H,4H2,1-2H3.
What are the key properties of methyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
methyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 292.77 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 59376426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).