(4aS,8aS)-2-methylsulfanyl-3,4a,5,6,7,8a-hexahydropyrano[2,3-d]pyrimidin-4-one

C8H12N2O2S — CID 24773775

IUPAC(4aS,8aS)-2-methylsulfanyl-3,4a,5,6,7,8a-hexahydropyrano[2,3-d]pyrimidin-4-one
SMILESCSC1=N[C@H]2OCCC[C@@H]2C(=O)N1
InChIInChI=1S/C8H12N2O2S/c1-13-8-9-6(11)5-3-2-4-12-7(5)10-8/h5,7H,2-4H2,1H3,(H,9,10,11)/t5-,7+/m1/s1
InChIKeyJNDOQQVTAPEARE-VDTYLAMSSA-N
MW200.26 g/mol
LogP0.59
Rot. Bonds

About (4aS,8aS)-2-methylsulfanyl-3,4a,5,6,7,8a-hexahydropyrano[2,3-d]pyrimidin-4-one

(4aS,8aS)-2-methylsulfanyl-3,4a,5,6,7,8a-hexahydropyrano[2,3-d]pyrimidin-4-one (PubChem CID 24773775) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is (4aS,8aS)-2-methylsulfanyl-3,4a,5,6,7,8a-hexahydropyrano[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(4aS,8aS)-2-methylsulfanyl-3,4a,5,6,7,8a-hexahydropyrano[2,3-d]pyrimidin-4-one
PubChem CID24773775
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name(4aS,8aS)-2-methylsulfanyl-3,4a,5,6,7,8a-hexahydropyrano[2,3-d]pyrimidin-4-one
SMILESCSC1=N[C@H]2OCCC[C@@H]2C(=O)N1
InChIInChI=1S/C8H12N2O2S/c1-13-8-9-6(11)5-3-2-4-12-7(5)10-8/h5,7H,2-4H2,1H3,(H,9,10,11)/t5-,7+/m1/s1
InChIKeyJNDOQQVTAPEARE-VDTYLAMSSA-N
XLogP0.59
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aS)-2-methylsulfanyl-3,4a,5,6,7,8a-hexahydropyrano[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

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CID 130719874
4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 45024460
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CID 112599321
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CID 169209858
3-methyl-4-(oxolan-2-yl)pyrrolidin-2-one
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5-methyl-5-(oxolan-2-yl)pyrrolidine-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-methylsulfanyl-3,4a,5,6,7,8a-hexahydropyrano[2,3-d]pyrimidin-4-one?
The IUPAC name of (4aS,8aS)-2-methylsulfanyl-3,4a,5,6,7,8a-hexahydropyrano[2,3-d]pyrimidin-4-one (CID 24773775) is (4aS,8aS)-2-methylsulfanyl-3,4a,5,6,7,8a-hexahydropyrano[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (4aS,8aS)-2-methylsulfanyl-3,4a,5,6,7,8a-hexahydropyrano[2,3-d]pyrimidin-4-one?
The canonical SMILES for (4aS,8aS)-2-methylsulfanyl-3,4a,5,6,7,8a-hexahydropyrano[2,3-d]pyrimidin-4-one is CSC1=N[C@H]2OCCC[C@@H]2C(=O)N1.
What is the InChIKey of (4aS,8aS)-2-methylsulfanyl-3,4a,5,6,7,8a-hexahydropyrano[2,3-d]pyrimidin-4-one?
The InChIKey is JNDOQQVTAPEARE-VDTYLAMSSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-13-8-9-6(11)5-3-2-4-12-7(5)10-8/h5,7H,2-4H2,1H3,(H,9,10,11)/t5-,7+/m1/s1.
What are the key properties of (4aS,8aS)-2-methylsulfanyl-3,4a,5,6,7,8a-hexahydropyrano[2,3-d]pyrimidin-4-one?
(4aS,8aS)-2-methylsulfanyl-3,4a,5,6,7,8a-hexahydropyrano[2,3-d]pyrimidin-4-one has a molecular weight of 200.26 g/mol, XLogP of 0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-methylsulfanyl-3,4a,5,6,7,8a-hexahydropyrano[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24773775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).