(8R)-6,6,8-trimethyl-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C13H16N2OS — CID 801827

IUPAC(8R)-6,6,8-trimethyl-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1CC(C)(C)Cc2c1sc1nc[nH]c(=O)c21
InChIInChI=1S/C13H16N2OS/c1-7-4-13(2,3)5-8-9-11(16)14-6-15-12(9)17-10(7)8/h6-7H,4-5H2,1-3H3,(H,14,15,16)/t7-/m1/s1
InChIKeyKHPXLZVZHSKEPY-SSDOTTSWSA-N
MW248.35 g/mol
LogP3.06
Rot. Bonds

About (8R)-6,6,8-trimethyl-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(8R)-6,6,8-trimethyl-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 801827) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is (8R)-6,6,8-trimethyl-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(8R)-6,6,8-trimethyl-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID801827
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name(8R)-6,6,8-trimethyl-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESC[C@@H]1CC(C)(C)Cc2c1sc1nc[nH]c(=O)c21
InChIInChI=1S/C13H16N2OS/c1-7-4-13(2,3)5-8-9-11(16)14-6-15-12(9)17-10(7)8/h6-7H,4-5H2,1-3H3,(H,14,15,16)/t7-/m1/s1
InChIKeyKHPXLZVZHSKEPY-SSDOTTSWSA-N
XLogP3.06
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8R)-6,6,8-trimethyl-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-6,6,8-trimethyl-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (8R)-6,6,8-trimethyl-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 801827) is (8R)-6,6,8-trimethyl-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (8R)-6,6,8-trimethyl-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (8R)-6,6,8-trimethyl-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C[C@@H]1CC(C)(C)Cc2c1sc1nc[nH]c(=O)c21.
What is the InChIKey of (8R)-6,6,8-trimethyl-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KHPXLZVZHSKEPY-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-7-4-13(2,3)5-8-9-11(16)14-6-15-12(9)17-10(7)8/h6-7H,4-5H2,1-3H3,(H,14,15,16)/t7-/m1/s1.
What are the key properties of (8R)-6,6,8-trimethyl-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(8R)-6,6,8-trimethyl-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 248.35 g/mol, XLogP of 3.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-6,6,8-trimethyl-3,5,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 801827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).