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

C10H11ClN2O3S2 — CID 59647121

IUPACethyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc(SC)nc(Cl)c1C=O
InChIInChI=1S/C10H11ClN2O3S2/c1-3-16-7(15)5-18-9-6(4-14)8(11)12-10(13-9)17-2/h4H,3,5H2,1-2H3
InChIKeyLKEKTIFAKAKJMZ-UHFFFAOYSA-N
MW306.80 g/mol
LogP2.32
Rot. Bonds6

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

ethyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate (PubChem CID 59647121) has the molecular formula C10H11ClN2O3S2 and a molecular weight of 306.80 g/mol. Its IUPAC name is ethyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate
PubChem CID59647121
Molecular FormulaC10H11ClN2O3S2
Molecular Weight306.80 g/mol
Exact Mass305.99
IUPAC Nameethyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc(SC)nc(Cl)c1C=O
InChIInChI=1S/C10H11ClN2O3S2/c1-3-16-7(15)5-18-9-6(4-14)8(11)12-10(13-9)17-2/h4H,3,5H2,1-2H3
InChIKeyLKEKTIFAKAKJMZ-UHFFFAOYSA-N
XLogP2.32
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 52.32
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 methyl ester
CID 59376426
Methyl [(6-chloro-5-formylpyrimidin-4-yl)thio]acetate
CID 66367174
Ethyl (6-chloro-5-cyano-2-methylsulfanylpyrimidin-4-ylsulfanyl)acetate
CID 86617251
(4,6-Dichloro-5-methyl-2-pyrimidinylthio)acetic acid, ethyl ester
CID 86733085

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate (CID 59647121) is ethyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate is CCOC(=O)CSc1nc(SC)nc(Cl)c1C=O.
What is the InChIKey of ethyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
The InChIKey is LKEKTIFAKAKJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O3S2/c1-3-16-7(15)5-18-9-6(4-14)8(11)12-10(13-9)17-2/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate?
ethyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate has a molecular weight of 306.80 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 59647121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).