(6aS,10aS)-6,6,9-trimethyl-3-sulfanylidene-6a,7,8,10a-tetrahydro-4H-isochromeno[3,4-d]pyrimidin-1-one

C14H18N2O2S — CID 92527820

IUPAC(6aS,10aS)-6,6,9-trimethyl-3-sulfanylidene-6a,7,8,10a-tetrahydro-4H-isochromeno[3,4-d]pyrimidin-1-one
SMILESCC1=C[C@@H]2c3c([nH]c(=S)[nH]c3=O)OC(C)(C)[C@H]2CC1
InChIInChI=1S/C14H18N2O2S/c1-7-4-5-9-8(6-7)10-11(17)15-13(19)16-12(10)18-14(9,2)3/h6,8-9H,4-5H2,1-3H3,(H2,15,16,17,19)/t8-,9-/m0/s1
InChIKeyJUUVKZVLXZUEOQ-IUCAKERBSA-N
MW278.38 g/mol
LogP3.04
Rot. Bonds

About (6aS,10aS)-6,6,9-trimethyl-3-sulfanylidene-6a,7,8,10a-tetrahydro-4H-isochromeno[3,4-d]pyrimidin-1-one

(6aS,10aS)-6,6,9-trimethyl-3-sulfanylidene-6a,7,8,10a-tetrahydro-4H-isochromeno[3,4-d]pyrimidin-1-one (PubChem CID 92527820) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is (6aS,10aS)-6,6,9-trimethyl-3-sulfanylidene-6a,7,8,10a-tetrahydro-4H-isochromeno[3,4-d]pyrimidin-1-one.

Molecular Properties

Compound Name(6aS,10aS)-6,6,9-trimethyl-3-sulfanylidene-6a,7,8,10a-tetrahydro-4H-isochromeno[3,4-d]pyrimidin-1-one
PubChem CID92527820
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name(6aS,10aS)-6,6,9-trimethyl-3-sulfanylidene-6a,7,8,10a-tetrahydro-4H-isochromeno[3,4-d]pyrimidin-1-one
SMILESCC1=C[C@@H]2c3c([nH]c(=S)[nH]c3=O)OC(C)(C)[C@H]2CC1
InChIInChI=1S/C14H18N2O2S/c1-7-4-5-9-8(6-7)10-11(17)15-13(19)16-12(10)18-14(9,2)3/h6,8-9H,4-5H2,1-3H3,(H2,15,16,17,19)/t8-,9-/m0/s1
InChIKeyJUUVKZVLXZUEOQ-IUCAKERBSA-N
XLogP3.04
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 10377167
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Frequently Asked Questions

What is the IUPAC name of (6aS,10aS)-6,6,9-trimethyl-3-sulfanylidene-6a,7,8,10a-tetrahydro-4H-isochromeno[3,4-d]pyrimidin-1-one?
The IUPAC name of (6aS,10aS)-6,6,9-trimethyl-3-sulfanylidene-6a,7,8,10a-tetrahydro-4H-isochromeno[3,4-d]pyrimidin-1-one (CID 92527820) is (6aS,10aS)-6,6,9-trimethyl-3-sulfanylidene-6a,7,8,10a-tetrahydro-4H-isochromeno[3,4-d]pyrimidin-1-one.
What is the SMILES notation for (6aS,10aS)-6,6,9-trimethyl-3-sulfanylidene-6a,7,8,10a-tetrahydro-4H-isochromeno[3,4-d]pyrimidin-1-one?
The canonical SMILES for (6aS,10aS)-6,6,9-trimethyl-3-sulfanylidene-6a,7,8,10a-tetrahydro-4H-isochromeno[3,4-d]pyrimidin-1-one is CC1=C[C@@H]2c3c([nH]c(=S)[nH]c3=O)OC(C)(C)[C@H]2CC1.
What is the InChIKey of (6aS,10aS)-6,6,9-trimethyl-3-sulfanylidene-6a,7,8,10a-tetrahydro-4H-isochromeno[3,4-d]pyrimidin-1-one?
The InChIKey is JUUVKZVLXZUEOQ-IUCAKERBSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-7-4-5-9-8(6-7)10-11(17)15-13(19)16-12(10)18-14(9,2)3/h6,8-9H,4-5H2,1-3H3,(H2,15,16,17,19)/t8-,9-/m0/s1.
What are the key properties of (6aS,10aS)-6,6,9-trimethyl-3-sulfanylidene-6a,7,8,10a-tetrahydro-4H-isochromeno[3,4-d]pyrimidin-1-one?
(6aS,10aS)-6,6,9-trimethyl-3-sulfanylidene-6a,7,8,10a-tetrahydro-4H-isochromeno[3,4-d]pyrimidin-1-one has a molecular weight of 278.38 g/mol, XLogP of 3.04, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aS)-6,6,9-trimethyl-3-sulfanylidene-6a,7,8,10a-tetrahydro-4H-isochromeno[3,4-d]pyrimidin-1-one is sourced from PubChem (CID 92527820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).