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

C11H16N2O2S — CID 121205425

IUPAC1-(1-hydroxybutan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCCC(CO)n1c2c(c(=S)[nH]c1=O)CCC2
InChIInChI=1S/C11H16N2O2S/c1-2-7(6-14)13-9-5-3-4-8(9)10(16)12-11(13)15/h7,14H,2-6H2,1H3,(H,12,15,16)
InChIKeyOZWRDRNTSLAVMK-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.34
Rot. Bonds3

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

1-(1-hydroxybutan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 121205425) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 1-(1-hydroxybutan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(1-hydroxybutan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID121205425
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name1-(1-hydroxybutan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCCC(CO)n1c2c(c(=S)[nH]c1=O)CCC2
InChIInChI=1S/C11H16N2O2S/c1-2-7(6-14)13-9-5-3-4-8(9)10(16)12-11(13)15/h7,14H,2-6H2,1H3,(H,12,15,16)
InChIKeyOZWRDRNTSLAVMK-UHFFFAOYSA-N
XLogP1.34
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.34
H-Bond Donors ≤ 52
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-(1-hydroxybutan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-(1-hydroxybutan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 121205425) is 1-(1-hydroxybutan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-(1-hydroxybutan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-(1-hydroxybutan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is CCC(CO)n1c2c(c(=S)[nH]c1=O)CCC2.
What is the InChIKey of 1-(1-hydroxybutan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is OZWRDRNTSLAVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-2-7(6-14)13-9-5-3-4-8(9)10(16)12-11(13)15/h7,14H,2-6H2,1H3,(H,12,15,16).
What are the key properties of 1-(1-hydroxybutan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-(1-hydroxybutan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 240.33 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxybutan-2-yl)-4-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 121205425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).