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

C13H22N2O2S — CID 7174169

IUPAC(3S,8aS)-7,7,8a-trimethyl-3-(2-methylpropyl)-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
SMILESCC(C)C[C@H]1C(=O)O[C@@]2(C)CC(C)(C)NC(=S)N12
InChIInChI=1S/C13H22N2O2S/c1-8(2)6-9-10(16)17-13(5)7-12(3,4)14-11(18)15(9)13/h8-9H,6-7H2,1-5H3,(H,14,18)/t9-,13-/m0/s1
InChIKeyCWWZPYMWQATUEO-ZANVPECISA-N
MW270.40 g/mol
LogP2.03
Rot. Bonds2

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

(3S,8aS)-7,7,8a-trimethyl-3-(2-methylpropyl)-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one (PubChem CID 7174169) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is (3S,8aS)-7,7,8a-trimethyl-3-(2-methylpropyl)-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one.

Molecular Properties

Compound Name(3S,8aS)-7,7,8a-trimethyl-3-(2-methylpropyl)-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
PubChem CID7174169
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name(3S,8aS)-7,7,8a-trimethyl-3-(2-methylpropyl)-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
SMILESCC(C)C[C@H]1C(=O)O[C@@]2(C)CC(C)(C)NC(=S)N12
InChIInChI=1S/C13H22N2O2S/c1-8(2)6-9-10(16)17-13(5)7-12(3,4)14-11(18)15(9)13/h8-9H,6-7H2,1-5H3,(H,14,18)/t9-,13-/m0/s1
InChIKeyCWWZPYMWQATUEO-ZANVPECISA-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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Related Compounds

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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,8aS)-3,7,7,8a-tetramethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
CID 686023
3-(1H-imidazol-5-ylmethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
CID 5295501
(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
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CID 92975056
3-ethyl-3-methyl-1,6-bis(2-methylpropyl)piperazine-2,5-dione
CID 64885290
(4S)-3-methyl-4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione
CID 71441651
3-ethyl-3-methyl-6-(2-methylpropyl)-1-propan-2-ylpiperazine-2,5-dione
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1-cyclopentyl-3-cyclopropyl-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione
CID 82924810
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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-7,7,8a-trimethyl-3-(2-methylpropyl)-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
The IUPAC name of (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) is (3S,8aS)-7,7,8a-trimethyl-3-(2-methylpropyl)-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one.
What is the SMILES notation for (3S,8aS)-7,7,8a-trimethyl-3-(2-methylpropyl)-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
The canonical SMILES for (3S,8aS)-7,7,8a-trimethyl-3-(2-methylpropyl)-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one is CC(C)C[C@H]1C(=O)O[C@@]2(C)CC(C)(C)NC(=S)N12.
What is the InChIKey of (3S,8aS)-7,7,8a-trimethyl-3-(2-methylpropyl)-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
The InChIKey is CWWZPYMWQATUEO-ZANVPECISA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-8(2)6-9-10(16)17-13(5)7-12(3,4)14-11(18)15(9)13/h8-9H,6-7H2,1-5H3,(H,14,18)/t9-,13-/m0/s1.
What are the key properties of (3S,8aS)-7,7,8a-trimethyl-3-(2-methylpropyl)-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
(3S,8aS)-7,7,8a-trimethyl-3-(2-methylpropyl)-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 (3S,8aS)-7,7,8a-trimethyl-3-(2-methylpropyl)-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one is sourced from PubChem (CID 7174169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).