3-(2-methoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol

C12H16N2O2S — CID 171958094

IUPAC3-(2-methoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1ncc(C2(O)CC3CCC(C2)S3)cn1
InChIInChI=1S/C12H16N2O2S/c1-16-11-13-6-8(7-14-11)12(15)4-9-2-3-10(5-12)17-9/h6-7,9-10,15H,2-5H2,1H3
InChIKeyKHABGAUKAOFUIR-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.73
Rot. Bonds2

About 3-(2-methoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol

3-(2-methoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171958094) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-(2-methoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(2-methoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171958094
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name3-(2-methoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1ncc(C2(O)CC3CCC(C2)S3)cn1
InChIInChI=1S/C12H16N2O2S/c1-16-11-13-6-8(7-14-11)12(15)4-9-2-3-10(5-12)17-9/h6-7,9-10,15H,2-5H2,1H3
InChIKeyKHABGAUKAOFUIR-UHFFFAOYSA-N
XLogP1.73
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(2-methoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol (CID 171958094) is 3-(2-methoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(2-methoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(2-methoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol is COc1ncc(C2(O)CC3CCC(C2)S3)cn1.
What is the InChIKey of 3-(2-methoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is KHABGAUKAOFUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-16-11-13-6-8(7-14-11)12(15)4-9-2-3-10(5-12)17-9/h6-7,9-10,15H,2-5H2,1H3.
What are the key properties of 3-(2-methoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol?
3-(2-methoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 252.34 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171958094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).