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

C10H16N2O3S — CID 169409369

IUPAC(3S,8aR)-3-(hydroxymethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
SMILESCC1(C)C[C@@]2(C)OC(=O)[C@H](CO)N2C(=S)N1
InChIInChI=1S/C10H16N2O3S/c1-9(2)5-10(3)12(8(16)11-9)6(4-13)7(14)15-10/h6,13H,4-5H2,1-3H3,(H,11,16)/t6-,10+/m0/s1
InChIKeySVSWWRBLLHEENC-QUBYGPBYSA-N
MW244.32 g/mol
LogP-0.02
Rot. Bonds1

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

(3S,8aR)-3-(hydroxymethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one (PubChem CID 169409369) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is (3S,8aR)-3-(hydroxymethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one.

Molecular Properties

Compound Name(3S,8aR)-3-(hydroxymethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
PubChem CID169409369
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name(3S,8aR)-3-(hydroxymethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
SMILESCC1(C)C[C@@]2(C)OC(=O)[C@H](CO)N2C(=S)N1
InChIInChI=1S/C10H16N2O3S/c1-9(2)5-10(3)12(8(16)11-9)6(4-13)7(14)15-10/h6,13H,4-5H2,1-3H3,(H,11,16)/t6-,10+/m0/s1
InChIKeySVSWWRBLLHEENC-QUBYGPBYSA-N
XLogP-0.02
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
(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
(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-butan-2-yl-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one
CID 126478459
(6S)-6-hydroxy-1-(2-hydroxyethyl)-4,4,6-trimethyl-1,3-diazinane-2-thione
CID 95987321
(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
(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
3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanoic acid
CID 46736091
(6R)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione
CID 794282
(6S)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione
CID 794281
(5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 10975778

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-3-(hydroxymethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
The IUPAC name of (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) is (3S,8aR)-3-(hydroxymethyl)-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 (3S,8aR)-3-(hydroxymethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
The canonical SMILES for (3S,8aR)-3-(hydroxymethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one is CC1(C)C[C@@]2(C)OC(=O)[C@H](CO)N2C(=S)N1.
What is the InChIKey of (3S,8aR)-3-(hydroxymethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
The InChIKey is SVSWWRBLLHEENC-QUBYGPBYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-9(2)5-10(3)12(8(16)11-9)6(4-13)7(14)15-10/h6,13H,4-5H2,1-3H3,(H,11,16)/t6-,10+/m0/s1.
What are the key properties of (3S,8aR)-3-(hydroxymethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one?
(3S,8aR)-3-(hydroxymethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one has a molecular weight of 244.32 g/mol, XLogP of -0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-3-(hydroxymethyl)-7,7,8a-trimethyl-5-sulfanylidene-6,8-dihydro-3H-[1,3]oxazolo[3,2-c]pyrimidin-2-one is sourced from PubChem (CID 169409369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).