5-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C11H12N2OS — CID 2936507

IUPAC5-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCCc2sc3nc[nH]c(=O)c3c21
InChIInChI=1S/C11H12N2OS/c1-6-3-2-4-7-8(6)9-10(14)12-5-13-11(9)15-7/h5-6H,2-4H2,1H3,(H,12,13,14)
InChIKeyCXWKTYCQWBZDGO-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.42
Rot. Bonds

About 5-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

5-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2936507) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 5-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2936507
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name5-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC1CCCc2sc3nc[nH]c(=O)c3c21
InChIInChI=1S/C11H12N2OS/c1-6-3-2-4-7-8(6)9-10(14)12-5-13-11(9)15-7/h5-6H,2-4H2,1H3,(H,12,13,14)
InChIKeyCXWKTYCQWBZDGO-UHFFFAOYSA-N
XLogP2.42
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2936507) is 5-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCCc2sc3nc[nH]c(=O)c3c21.
What is the InChIKey of 5-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is CXWKTYCQWBZDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-6-3-2-4-7-8(6)9-10(14)12-5-13-11(9)15-7/h5-6H,2-4H2,1H3,(H,12,13,14).
What are the key properties of 5-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
5-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 220.30 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2936507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).