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

C12H16N2O2S — CID 43843082

IUPAC1-(oxolan-2-ylmethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1[nH]c(=S)c2c(n1CC1CCCO1)CCC2
InChIInChI=1S/C12H16N2O2S/c15-12-13-11(17)9-4-1-5-10(9)14(12)7-8-3-2-6-16-8/h8H,1-7H2,(H,13,15,17)
InChIKeyUZHCZJAHXQYUDL-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.57
Rot. Bonds2

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

1-(oxolan-2-ylmethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 43843082) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID43843082
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name1-(oxolan-2-ylmethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1[nH]c(=S)c2c(n1CC1CCCO1)CCC2
InChIInChI=1S/C12H16N2O2S/c15-12-13-11(17)9-4-1-5-10(9)14(12)7-8-3-2-6-16-8/h8H,1-7H2,(H,13,15,17)
InChIKeyUZHCZJAHXQYUDL-UHFFFAOYSA-N
XLogP1.57
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(oxolan-2-ylmethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-(oxolan-2-ylmethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 43843082) is 1-(oxolan-2-ylmethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is O=c1[nH]c(=S)c2c(n1CC1CCCO1)CCC2.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is UZHCZJAHXQYUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c15-12-13-11(17)9-4-1-5-10(9)14(12)7-8-3-2-6-16-8/h8H,1-7H2,(H,13,15,17).
What are the key properties of 1-(oxolan-2-ylmethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-(oxolan-2-ylmethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 252.34 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 43843082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).