3-(2,6-dimethoxyphenyl)-8-thiabicyclo[3.2.1]octan-3-ol

C15H20O3S — CID 171955282

IUPAC3-(2,6-dimethoxyphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1cccc(OC)c1C1(O)CC2CCC(C1)S2
InChIInChI=1S/C15H20O3S/c1-17-12-4-3-5-13(18-2)14(12)15(16)8-10-6-7-11(9-15)19-10/h3-5,10-11,16H,6-9H2,1-2H3
InChIKeyKOWNPEOQHQKVRI-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.95
Rot. Bonds3

About 3-(2,6-dimethoxyphenyl)-8-thiabicyclo[3.2.1]octan-3-ol

3-(2,6-dimethoxyphenyl)-8-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171955282) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-(2,6-dimethoxyphenyl)-8-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(2,6-dimethoxyphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171955282
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name3-(2,6-dimethoxyphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1cccc(OC)c1C1(O)CC2CCC(C1)S2
InChIInChI=1S/C15H20O3S/c1-17-12-4-3-5-13(18-2)14(12)15(16)8-10-6-7-11(9-15)19-10/h3-5,10-11,16H,6-9H2,1-2H3
InChIKeyKOWNPEOQHQKVRI-UHFFFAOYSA-N
XLogP2.95
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2,6-dimethoxyphenyl)-8-thiabicyclo[3.2.1]octan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxyphenyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(2,6-dimethoxyphenyl)-8-thiabicyclo[3.2.1]octan-3-ol (CID 171955282) is 3-(2,6-dimethoxyphenyl)-8-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(2,6-dimethoxyphenyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(2,6-dimethoxyphenyl)-8-thiabicyclo[3.2.1]octan-3-ol is COc1cccc(OC)c1C1(O)CC2CCC(C1)S2.
What is the InChIKey of 3-(2,6-dimethoxyphenyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is KOWNPEOQHQKVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-17-12-4-3-5-13(18-2)14(12)15(16)8-10-6-7-11(9-15)19-10/h3-5,10-11,16H,6-9H2,1-2H3.
What are the key properties of 3-(2,6-dimethoxyphenyl)-8-thiabicyclo[3.2.1]octan-3-ol?
3-(2,6-dimethoxyphenyl)-8-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 280.39 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethoxyphenyl)-8-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171955282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).