3-butan-2-yl-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one

C13H22N2O2S — CID 126478459

IUPAC3-butan-2-yl-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
SMILESCCC(C)C1C(=O)OC2(C)CC(C)(C)NC(=S)N12
InChIInChI=1S/C13H22N2O2S/c1-6-8(2)9-10(16)17-13(5)7-12(3,4)14-11(18)15(9)13/h8-9H,6-7H2,1-5H3,(H,14,18)
InChIKeyJSHZMWRKNVQBNH-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.03
Rot. Bonds2

About 3-butan-2-yl-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one

3-butan-2-yl-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one (PubChem CID 126478459) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-butan-2-yl-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one.

Molecular Properties

Compound Name3-butan-2-yl-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
PubChem CID126478459
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3-butan-2-yl-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
SMILESCCC(C)C1C(=O)OC2(C)CC(C)(C)NC(=S)N12
InChIInChI=1S/C13H22N2O2S/c1-6-8(2)9-10(16)17-13(5)7-12(3,4)14-11(18)15(9)13/h8-9H,6-7H2,1-5H3,(H,14,18)
InChIKeyJSHZMWRKNVQBNH-UHFFFAOYSA-N
XLogP2.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-butan-2-yl-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
The IUPAC name of 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) is 3-butan-2-yl-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one.
What is the SMILES notation for 3-butan-2-yl-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
The canonical SMILES for 3-butan-2-yl-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one is CCC(C)C1C(=O)OC2(C)CC(C)(C)NC(=S)N12.
What is the InChIKey of 3-butan-2-yl-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
The InChIKey is JSHZMWRKNVQBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-6-8(2)9-10(16)17-13(5)7-12(3,4)14-11(18)15(9)13/h8-9H,6-7H2,1-5H3,(H,14,18).
What are the key properties of 3-butan-2-yl-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
3-butan-2-yl-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one has a molecular weight of 270.40 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one is sourced from PubChem (CID 126478459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).