(3S,8aS)-7,7-dimethyl-3-(2-methylpropyl)-5-sulfanylidene-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-c]pyrimidin-2-one

C12H20N2O2S — CID 40559097

IUPAC(3S,8aS)-7,7-dimethyl-3-(2-methylpropyl)-5-sulfanylidene-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-c]pyrimidin-2-one
SMILESCC(C)C[C@H]1C(=O)O[C@H]2CC(C)(C)NC(=S)N21
InChIInChI=1S/C12H20N2O2S/c1-7(2)5-8-10(15)16-9-6-12(3,4)13-11(17)14(8)9/h7-9H,5-6H2,1-4H3,(H,13,17)/t8-,9-/m0/s1
InChIKeySOQWXTKXAJSLHW-IUCAKERBSA-N
MW256.37 g/mol
LogP1.64
Rot. Bonds2

About (3S,8aS)-7,7-dimethyl-3-(2-methylpropyl)-5-sulfanylidene-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-c]pyrimidin-2-one

(3S,8aS)-7,7-dimethyl-3-(2-methylpropyl)-5-sulfanylidene-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-c]pyrimidin-2-one (PubChem CID 40559097) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is (3S,8aS)-7,7-dimethyl-3-(2-methylpropyl)-5-sulfanylidene-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-c]pyrimidin-2-one.

Molecular Properties

Compound Name(3S,8aS)-7,7-dimethyl-3-(2-methylpropyl)-5-sulfanylidene-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-c]pyrimidin-2-one
PubChem CID40559097
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name(3S,8aS)-7,7-dimethyl-3-(2-methylpropyl)-5-sulfanylidene-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-c]pyrimidin-2-one
SMILESCC(C)C[C@H]1C(=O)O[C@H]2CC(C)(C)NC(=S)N21
InChIInChI=1S/C12H20N2O2S/c1-7(2)5-8-10(15)16-9-6-12(3,4)13-11(17)14(8)9/h7-9H,5-6H2,1-4H3,(H,13,17)/t8-,9-/m0/s1
InChIKeySOQWXTKXAJSLHW-IUCAKERBSA-N
XLogP1.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,8aS)-7,7,8a-trimethyl-3-(2-methylpropyl)-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
CID 7174169
(5S)-1-acetyl-5-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 56951615
1-cyclopentyl-3-cyclopropyl-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione
CID 82924810
(4S)-3-methyl-4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione
CID 71441651
(3S,8aR)-3-(hydroxymethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
CID 169409369
3-butan-2-yl-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
CID 126478459
(3S,6S,9S,12S,15S,18S,21R,24S)-4,10,16,22-tetramethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,12,18,24-tetra(propan-2-yl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 162892970
1-cycloheptyl-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione
CID 82936794
(3R)-5,5-dimethyl-3-(2-methylpropyl)piperazin-2-one
CID 92975056
3-ethyl-3-methyl-1,6-bis(2-methylpropyl)piperazine-2,5-dione
CID 64885290
1-methyl-6-(2-methylpropyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-one
CID 83847631
1-cycloheptyl-3-ethyl-6-(2-methylpropyl)piperazine-2,5-dione
CID 82924934

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-7,7-dimethyl-3-(2-methylpropyl)-5-sulfanylidene-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
The IUPAC name of (3S,8aS)-7,7-dimethyl-3-(2-methylpropyl)-5-sulfanylidene-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-c]pyrimidin-2-one (CID 40559097) is (3S,8aS)-7,7-dimethyl-3-(2-methylpropyl)-5-sulfanylidene-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-c]pyrimidin-2-one.
What is the SMILES notation for (3S,8aS)-7,7-dimethyl-3-(2-methylpropyl)-5-sulfanylidene-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
The canonical SMILES for (3S,8aS)-7,7-dimethyl-3-(2-methylpropyl)-5-sulfanylidene-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-c]pyrimidin-2-one is CC(C)C[C@H]1C(=O)O[C@H]2CC(C)(C)NC(=S)N21.
What is the InChIKey of (3S,8aS)-7,7-dimethyl-3-(2-methylpropyl)-5-sulfanylidene-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
The InChIKey is SOQWXTKXAJSLHW-IUCAKERBSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-7(2)5-8-10(15)16-9-6-12(3,4)13-11(17)14(8)9/h7-9H,5-6H2,1-4H3,(H,13,17)/t8-,9-/m0/s1.
What are the key properties of (3S,8aS)-7,7-dimethyl-3-(2-methylpropyl)-5-sulfanylidene-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
(3S,8aS)-7,7-dimethyl-3-(2-methylpropyl)-5-sulfanylidene-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-c]pyrimidin-2-one has a molecular weight of 256.37 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-7,7-dimethyl-3-(2-methylpropyl)-5-sulfanylidene-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-c]pyrimidin-2-one is sourced from PubChem (CID 40559097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).