1-azabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol

C16H19NOS2 — CID 3044809

IUPAC1-azabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol
SMILESOC(c1cccs1)(c1cccs1)C1CN2CCC1CC2
InChIInChI=1S/C16H19NOS2/c18-16(14-3-1-9-19-14,15-4-2-10-20-15)13-11-17-7-5-12(13)6-8-17/h1-4,9-10,12-13,18H,5-8,11H2
InChIKeyCTYCSOSPTSAGHP-UHFFFAOYSA-N
MW305.47 g/mol
LogP3.39
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol

1-azabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol (PubChem CID 3044809) has the molecular formula C16H19NOS2 and a molecular weight of 305.47 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol
PubChem CID3044809
Molecular FormulaC16H19NOS2
Molecular Weight305.47 g/mol
Exact Mass305.09
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol
SMILESOC(c1cccs1)(c1cccs1)C1CN2CCC1CC2
InChIInChI=1S/C16H19NOS2/c18-16(14-3-1-9-19-14,15-4-2-10-20-15)13-11-17-7-5-12(13)6-8-17/h1-4,9-10,12-13,18H,5-8,11H2
InChIKeyCTYCSOSPTSAGHP-UHFFFAOYSA-N
XLogP3.39
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-azabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol 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 1-azabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol (CID 3044809) is 1-azabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol is OC(c1cccs1)(c1cccs1)C1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol?
The InChIKey is CTYCSOSPTSAGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS2/c18-16(14-3-1-9-19-14,15-4-2-10-20-15)13-11-17-7-5-12(13)6-8-17/h1-4,9-10,12-13,18H,5-8,11H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol?
1-azabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol has a molecular weight of 305.47 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol is sourced from PubChem (CID 3044809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).