ethyl 2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetate

C9H12N2O3S — CID 945735

IUPACethyl 2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1ccc(SC)nc1=O
InChIInChI=1S/C9H12N2O3S/c1-3-14-8(12)6-11-5-4-7(15-2)10-9(11)13/h4-5H,3,6H2,1-2H3
InChIKeyWJUULRDXAWRSOJ-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.53
Rot. Bonds4

About ethyl 2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetate

ethyl 2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetate (PubChem CID 945735) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is ethyl 2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetate
PubChem CID945735
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Nameethyl 2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetate
SMILESCCOC(=O)Cn1ccc(SC)nc1=O
InChIInChI=1S/C9H12N2O3S/c1-3-14-8(12)6-11-5-4-7(15-2)10-9(11)13/h4-5H,3,6H2,1-2H3
InChIKeyWJUULRDXAWRSOJ-UHFFFAOYSA-N
XLogP0.53
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-(2-oxopyrimidin-1-yl)acetate
CID 13306026
Propyl 2-(2-oxopyrimidin-1-yl)acetate
CID 112727109

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetate?
The IUPAC name of ethyl 2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetate (CID 945735) is ethyl 2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetate is CCOC(=O)Cn1ccc(SC)nc1=O.
What is the InChIKey of ethyl 2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetate?
The InChIKey is WJUULRDXAWRSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-3-14-8(12)6-11-5-4-7(15-2)10-9(11)13/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetate?
ethyl 2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetate has a molecular weight of 228.27 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylsulfanyl-2-oxopyrimidin-1-yl)acetate is sourced from PubChem (CID 945735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).