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

C10H16N2O2S — CID 686023

IUPAC(3S,8aS)-3,7,7,8a-tetramethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
SMILESC[C@H]1C(=O)O[C@@]2(C)CC(C)(C)NC(=S)N12
InChIInChI=1S/C10H16N2O2S/c1-6-7(13)14-10(4)5-9(2,3)11-8(15)12(6)10/h6H,5H2,1-4H3,(H,11,15)/t6-,10-/m0/s1
InChIKeyVKMXVOKRYFRRQV-WKEGUHRASA-N
MW228.32 g/mol
LogP1.01
Rot. Bonds

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

(3S,8aS)-3,7,7,8a-tetramethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one (PubChem CID 686023) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is (3S,8aS)-3,7,7,8a-tetramethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one.

Molecular Properties

Compound Name(3S,8aS)-3,7,7,8a-tetramethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
PubChem CID686023
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name(3S,8aS)-3,7,7,8a-tetramethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
SMILESC[C@H]1C(=O)O[C@@]2(C)CC(C)(C)NC(=S)N12
InChIInChI=1S/C10H16N2O2S/c1-6-7(13)14-10(4)5-9(2,3)11-8(15)12(6)10/h6H,5H2,1-4H3,(H,11,15)/t6-,10-/m0/s1
InChIKeyVKMXVOKRYFRRQV-WKEGUHRASA-N
XLogP1.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.01
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,8aR)-3-(hydroxymethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
CID 169409369
(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
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
(3R,8aS)-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 7298777
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
(9aR)-8,8,9a-trimethyl-6-sulfanylidene-2,4,7,9-tetrahydro-1H-pyrimido[6,1-c][1,2,4]triazin-3-one
CID 7353183
(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
4-ethyl-3,6,6-trimethylmorpholin-2-one
CID 154397925
(6S)-1-(3-hydroxyphenyl)-4,4,6-trimethyl-1,3-diazinane-2-thione
CID 702845
(6S)-6-hydroxy-1-(2-hydroxyethyl)-4,4,6-trimethyl-1,3-diazinane-2-thione
CID 95987321
3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanoic acid
CID 46736091
2,2-dimethyl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
CID 130933847

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3,7,7,8a-tetramethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
The IUPAC name of (3S,8aS)-3,7,7,8a-tetramethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one (CID 686023) is (3S,8aS)-3,7,7,8a-tetramethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one.
What is the SMILES notation for (3S,8aS)-3,7,7,8a-tetramethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
The canonical SMILES for (3S,8aS)-3,7,7,8a-tetramethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one is C[C@H]1C(=O)O[C@@]2(C)CC(C)(C)NC(=S)N12.
What is the InChIKey of (3S,8aS)-3,7,7,8a-tetramethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
The InChIKey is VKMXVOKRYFRRQV-WKEGUHRASA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-6-7(13)14-10(4)5-9(2,3)11-8(15)12(6)10/h6H,5H2,1-4H3,(H,11,15)/t6-,10-/m0/s1.
What are the key properties of (3S,8aS)-3,7,7,8a-tetramethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
(3S,8aS)-3,7,7,8a-tetramethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one has a molecular weight of 228.32 g/mol, XLogP of 1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3,7,7,8a-tetramethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one is sourced from PubChem (CID 686023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).