2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol

C12H21NO3S — CID 115048531

IUPAC2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)CCCC(C2C(O)CC3CCC2N3)C1
InChIInChI=1S/C12H21NO3S/c14-11-6-9-3-4-10(13-9)12(11)8-2-1-5-17(15,16)7-8/h8-14H,1-7H2
InChIKeyZRYRAFNEYNGMQH-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.31
Rot. Bonds1

About 2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol

2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 115048531) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID115048531
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)CCCC(C2C(O)CC3CCC2N3)C1
InChIInChI=1S/C12H21NO3S/c14-11-6-9-3-4-10(13-9)12(11)8-2-1-5-17(15,16)7-8/h8-14H,1-7H2
InChIKeyZRYRAFNEYNGMQH-UHFFFAOYSA-N
XLogP0.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1,1-dioxothian-3-yl)-8-azabicyclo[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

Related Compounds

7-azabicyclo[2.2.1]heptan-2-ol
CID 18009146
(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-ol
CID 10261070
3-(8-azabicyclo[3.2.1]octan-2-yl)thiolane 1,1-dioxide
CID 115037462
(1R,2R,4S)-7-azabicyclo[2.2.1]heptan-2-ol;hydrochloride
CID 118998031
(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-ol;hydrochloride
CID 133268513
3-(5-methylpyrrolidin-3-yl)thiane 1,1-dioxide
CID 117269662
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(1,1-dioxothian-3-yl)acetamide;hydrochloride
CID 119784481
(2-cyclopentyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine
CID 115026144
5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid
CID 165455343
1,2,3,3a,4,6,7,7a-octahydrothiopyrano[3,4-c]pyrrole 5,5-dioxide
CID 105436279
trans-(1R,2R)-2-[(1,1-dioxothian-3-yl)amino]cyclobutan-1-ol
CID 130610256
2-(1,1-dioxothiolan-3-yl)-4-propan-2-ylcyclohexan-1-ol
CID 62738839

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol (CID 115048531) is 2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol is O=S1(=O)CCCC(C2C(O)CC3CCC2N3)C1.
What is the InChIKey of 2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is ZRYRAFNEYNGMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c14-11-6-9-3-4-10(13-9)12(11)8-2-1-5-17(15,16)7-8/h8-14H,1-7H2.
What are the key properties of 2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol?
2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 259.37 g/mol, XLogP of 0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-3-yl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 115048531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).