1-(2-hydroxyethoxymethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C10H14N2O3S — CID 3000472

IUPAC1-(2-hydroxyethoxymethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1[nH]c(=S)c2c(n1COCCO)CCC2
InChIInChI=1S/C10H14N2O3S/c13-4-5-15-6-12-8-3-1-2-7(8)9(16)11-10(12)14/h13H,1-6H2,(H,11,14,16)
InChIKeyHTNKTSQKAHKYLD-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.36
Rot. Bonds4

About 1-(2-hydroxyethoxymethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

1-(2-hydroxyethoxymethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 3000472) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 1-(2-hydroxyethoxymethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2-hydroxyethoxymethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID3000472
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name1-(2-hydroxyethoxymethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1[nH]c(=S)c2c(n1COCCO)CCC2
InChIInChI=1S/C10H14N2O3S/c13-4-5-15-6-12-8-3-1-2-7(8)9(16)11-10(12)14/h13H,1-6H2,(H,11,14,16)
InChIKeyHTNKTSQKAHKYLD-UHFFFAOYSA-N
XLogP0.36
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethoxymethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-(2-hydroxyethoxymethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 3000472) is 1-(2-hydroxyethoxymethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-(2-hydroxyethoxymethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-(2-hydroxyethoxymethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is O=c1[nH]c(=S)c2c(n1COCCO)CCC2.
What is the InChIKey of 1-(2-hydroxyethoxymethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is HTNKTSQKAHKYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c13-4-5-15-6-12-8-3-1-2-7(8)9(16)11-10(12)14/h13H,1-6H2,(H,11,14,16).
What are the key properties of 1-(2-hydroxyethoxymethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-(2-hydroxyethoxymethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 242.30 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethoxymethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 3000472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).