3-(2-methylindazol-6-yl)-9-thiabicyclo[3.3.1]nonan-3-ol

C16H20N2OS — CID 171956348

IUPAC3-(2-methylindazol-6-yl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCn1cc2ccc(C3(O)CC4CCCC(C3)S4)cc2n1
InChIInChI=1S/C16H20N2OS/c1-18-10-11-5-6-12(7-15(11)17-18)16(19)8-13-3-2-4-14(9-16)20-13/h5-7,10,13-14,19H,2-4,8-9H2,1H3
InChIKeyJINDXNJQSBUYMR-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.21
Rot. Bonds1

About 3-(2-methylindazol-6-yl)-9-thiabicyclo[3.3.1]nonan-3-ol

3-(2-methylindazol-6-yl)-9-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171956348) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 3-(2-methylindazol-6-yl)-9-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(2-methylindazol-6-yl)-9-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171956348
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name3-(2-methylindazol-6-yl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCn1cc2ccc(C3(O)CC4CCCC(C3)S4)cc2n1
InChIInChI=1S/C16H20N2OS/c1-18-10-11-5-6-12(7-15(11)17-18)16(19)8-13-3-2-4-14(9-16)20-13/h5-7,10,13-14,19H,2-4,8-9H2,1H3
InChIKeyJINDXNJQSBUYMR-UHFFFAOYSA-N
XLogP3.21
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylindazol-6-yl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(2-methylindazol-6-yl)-9-thiabicyclo[3.3.1]nonan-3-ol (CID 171956348) is 3-(2-methylindazol-6-yl)-9-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(2-methylindazol-6-yl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(2-methylindazol-6-yl)-9-thiabicyclo[3.3.1]nonan-3-ol is Cn1cc2ccc(C3(O)CC4CCCC(C3)S4)cc2n1.
What is the InChIKey of 3-(2-methylindazol-6-yl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is JINDXNJQSBUYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-18-10-11-5-6-12(7-15(11)17-18)16(19)8-13-3-2-4-14(9-16)20-13/h5-7,10,13-14,19H,2-4,8-9H2,1H3.
What are the key properties of 3-(2-methylindazol-6-yl)-9-thiabicyclo[3.3.1]nonan-3-ol?
3-(2-methylindazol-6-yl)-9-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 288.42 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylindazol-6-yl)-9-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171956348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).