lithium 3-(ethoxymethyl)-5-propan-2-yl-2-sulfanylidene-4H-pyrimidin-4-id-6-one

C10H15LiN2O2S — CID 10105419

IUPAClithium 3-(ethoxymethyl)-5-propan-2-yl-2-sulfanylidene-4H-pyrimidin-4-id-6-one
SMILESCCOCn1[c-]c(C(C)C)c(=O)[nH]c1=S.[Li+]
InChIInChI=1S/C10H15N2O2S.Li/c1-4-14-6-12-5-8(7(2)3)9(13)11-10(12)15;/h7H,4,6H2,1-3H3,(H,11,13,15);/q-1;+1
InChIKeySINMXNFYXOZAJL-UHFFFAOYSA-N
MW234.25 g/mol
LogP-1.17
Rot. Bonds4

About lithium 3-(ethoxymethyl)-5-propan-2-yl-2-sulfanylidene-4H-pyrimidin-4-id-6-one

lithium 3-(ethoxymethyl)-5-propan-2-yl-2-sulfanylidene-4H-pyrimidin-4-id-6-one (PubChem CID 10105419) has the molecular formula C10H15LiN2O2S and a molecular weight of 234.25 g/mol. Its IUPAC name is lithium 3-(ethoxymethyl)-5-propan-2-yl-2-sulfanylidene-4H-pyrimidin-4-id-6-one.

Molecular Properties

Compound Namelithium 3-(ethoxymethyl)-5-propan-2-yl-2-sulfanylidene-4H-pyrimidin-4-id-6-one
PubChem CID10105419
Molecular FormulaC10H15LiN2O2S
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namelithium 3-(ethoxymethyl)-5-propan-2-yl-2-sulfanylidene-4H-pyrimidin-4-id-6-one
SMILESCCOCn1[c-]c(C(C)C)c(=O)[nH]c1=S.[Li+]
InChIInChI=1S/C10H15N2O2S.Li/c1-4-14-6-12-5-8(7(2)3)9(13)11-10(12)15;/h7H,4,6H2,1-3H3,(H,11,13,15);/q-1;+1
InChIKeySINMXNFYXOZAJL-UHFFFAOYSA-N
XLogP-1.17
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 3-(ethoxymethyl)-5-propan-2-yl-2-sulfanylidene-4H-pyrimidin-4-id-6-one?
The IUPAC name of lithium 3-(ethoxymethyl)-5-propan-2-yl-2-sulfanylidene-4H-pyrimidin-4-id-6-one (CID 10105419) is lithium 3-(ethoxymethyl)-5-propan-2-yl-2-sulfanylidene-4H-pyrimidin-4-id-6-one.
What is the SMILES notation for lithium 3-(ethoxymethyl)-5-propan-2-yl-2-sulfanylidene-4H-pyrimidin-4-id-6-one?
The canonical SMILES for lithium 3-(ethoxymethyl)-5-propan-2-yl-2-sulfanylidene-4H-pyrimidin-4-id-6-one is CCOCn1[c-]c(C(C)C)c(=O)[nH]c1=S.[Li+].
What is the InChIKey of lithium 3-(ethoxymethyl)-5-propan-2-yl-2-sulfanylidene-4H-pyrimidin-4-id-6-one?
The InChIKey is SINMXNFYXOZAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N2O2S.Li/c1-4-14-6-12-5-8(7(2)3)9(13)11-10(12)15;/h7H,4,6H2,1-3H3,(H,11,13,15);/q-1;+1.
What are the key properties of lithium 3-(ethoxymethyl)-5-propan-2-yl-2-sulfanylidene-4H-pyrimidin-4-id-6-one?
lithium 3-(ethoxymethyl)-5-propan-2-yl-2-sulfanylidene-4H-pyrimidin-4-id-6-one has a molecular weight of 234.25 g/mol, XLogP of -1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-(ethoxymethyl)-5-propan-2-yl-2-sulfanylidene-4H-pyrimidin-4-id-6-one is sourced from PubChem (CID 10105419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).