1-(1,3-dihydroxy-2-methylpropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C11H16N2O3S — CID 121205428

IUPAC1-(1,3-dihydroxy-2-methylpropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCC(CO)(CO)n1c2c(c(=S)[nH]c1=O)CCC2
InChIInChI=1S/C11H16N2O3S/c1-11(5-14,6-15)13-8-4-2-3-7(8)9(17)12-10(13)16/h14-15H,2-6H2,1H3,(H,12,16,17)
InChIKeyYWSUCYWYMFECMK-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.09
Rot. Bonds3

About 1-(1,3-dihydroxy-2-methylpropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

1-(1,3-dihydroxy-2-methylpropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 121205428) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-(1,3-dihydroxy-2-methylpropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(1,3-dihydroxy-2-methylpropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID121205428
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name1-(1,3-dihydroxy-2-methylpropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCC(CO)(CO)n1c2c(c(=S)[nH]c1=O)CCC2
InChIInChI=1S/C11H16N2O3S/c1-11(5-14,6-15)13-8-4-2-3-7(8)9(17)12-10(13)16/h14-15H,2-6H2,1H3,(H,12,16,17)
InChIKeyYWSUCYWYMFECMK-UHFFFAOYSA-N
XLogP0.09
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.09
H-Bond Donors ≤ 53
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 1-(1,3-dihydroxy-2-methylpropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-(1,3-dihydroxy-2-methylpropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 121205428) is 1-(1,3-dihydroxy-2-methylpropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-(1,3-dihydroxy-2-methylpropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-(1,3-dihydroxy-2-methylpropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is CC(CO)(CO)n1c2c(c(=S)[nH]c1=O)CCC2.
What is the InChIKey of 1-(1,3-dihydroxy-2-methylpropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is YWSUCYWYMFECMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-11(5-14,6-15)13-8-4-2-3-7(8)9(17)12-10(13)16/h14-15H,2-6H2,1H3,(H,12,16,17).
What are the key properties of 1-(1,3-dihydroxy-2-methylpropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-(1,3-dihydroxy-2-methylpropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 256.33 g/mol, XLogP of 0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroxy-2-methylpropan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 121205428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).