ethyl 2-methylsulfanylacetate;5-methyl-1H-pyrimidine-2,4-dithione

C10H16N2O2S3 — CID 159372052

IUPACethyl 2-methylsulfanylacetate;5-methyl-1H-pyrimidine-2,4-dithione
SMILESCCOC(=O)CSC.Cc1c[nH]c(=S)[nH]c1=S
InChIInChI=1S/C5H6N2S2.C5H10O2S/c1-3-2-6-5(9)7-4(3)8;1-3-7-5(6)4-8-2/h2H,1H3,(H2,6,7,8,9);3-4H2,1-2H3
InChIKeyLJWFAXSDTLYBDF-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.02
Rot. Bonds3

About ethyl 2-methylsulfanylacetate;5-methyl-1H-pyrimidine-2,4-dithione

ethyl 2-methylsulfanylacetate;5-methyl-1H-pyrimidine-2,4-dithione (PubChem CID 159372052) has the molecular formula C10H16N2O2S3 and a molecular weight of 292.45 g/mol. Its IUPAC name is ethyl 2-methylsulfanylacetate;5-methyl-1H-pyrimidine-2,4-dithione.

Molecular Properties

Compound Nameethyl 2-methylsulfanylacetate;5-methyl-1H-pyrimidine-2,4-dithione
PubChem CID159372052
Molecular FormulaC10H16N2O2S3
Molecular Weight292.45 g/mol
Exact Mass292.04
IUPAC Nameethyl 2-methylsulfanylacetate;5-methyl-1H-pyrimidine-2,4-dithione
SMILESCCOC(=O)CSC.Cc1c[nH]c(=S)[nH]c1=S
InChIInChI=1S/C5H6N2S2.C5H10O2S/c1-3-2-6-5(9)7-4(3)8;1-3-7-5(6)4-8-2/h2H,1H3,(H2,6,7,8,9);3-4H2,1-2H3
InChIKeyLJWFAXSDTLYBDF-UHFFFAOYSA-N
XLogP3.02
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylsulfanylacetate;5-methyl-1H-pyrimidine-2,4-dithione?
The IUPAC name of ethyl 2-methylsulfanylacetate;5-methyl-1H-pyrimidine-2,4-dithione (CID 159372052) is ethyl 2-methylsulfanylacetate;5-methyl-1H-pyrimidine-2,4-dithione.
What is the SMILES notation for ethyl 2-methylsulfanylacetate;5-methyl-1H-pyrimidine-2,4-dithione?
The canonical SMILES for ethyl 2-methylsulfanylacetate;5-methyl-1H-pyrimidine-2,4-dithione is CCOC(=O)CSC.Cc1c[nH]c(=S)[nH]c1=S.
What is the InChIKey of ethyl 2-methylsulfanylacetate;5-methyl-1H-pyrimidine-2,4-dithione?
The InChIKey is LJWFAXSDTLYBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2S2.C5H10O2S/c1-3-2-6-5(9)7-4(3)8;1-3-7-5(6)4-8-2/h2H,1H3,(H2,6,7,8,9);3-4H2,1-2H3.
What are the key properties of ethyl 2-methylsulfanylacetate;5-methyl-1H-pyrimidine-2,4-dithione?
ethyl 2-methylsulfanylacetate;5-methyl-1H-pyrimidine-2,4-dithione has a molecular weight of 292.45 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylsulfanylacetate;5-methyl-1H-pyrimidine-2,4-dithione is sourced from PubChem (CID 159372052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).