8-oxa-3-azabicyclo[3.2.1]octan-3-yl-(4-sulfanylthiophen-2-yl)methanone

C11H13NO2S2 — CID 107031825

IUPAC8-oxa-3-azabicyclo[3.2.1]octan-3-yl-(4-sulfanylthiophen-2-yl)methanone
SMILESO=C(c1cc(S)cs1)N1CC2CCC(C1)O2
InChIInChI=1S/C11H13NO2S2/c13-11(10-3-9(15)6-16-10)12-4-7-1-2-8(5-12)14-7/h3,6-8,15H,1-2,4-5H2
InChIKeyGDGHTGKFGPUGRY-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.04
Rot. Bonds1

About 8-oxa-3-azabicyclo[3.2.1]octan-3-yl-(4-sulfanylthiophen-2-yl)methanone

8-oxa-3-azabicyclo[3.2.1]octan-3-yl-(4-sulfanylthiophen-2-yl)methanone (PubChem CID 107031825) has the molecular formula C11H13NO2S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 8-oxa-3-azabicyclo[3.2.1]octan-3-yl-(4-sulfanylthiophen-2-yl)methanone.

Molecular Properties

Compound Name8-oxa-3-azabicyclo[3.2.1]octan-3-yl-(4-sulfanylthiophen-2-yl)methanone
PubChem CID107031825
Molecular FormulaC11H13NO2S2
Molecular Weight255.36 g/mol
Exact Mass255.04
IUPAC Name8-oxa-3-azabicyclo[3.2.1]octan-3-yl-(4-sulfanylthiophen-2-yl)methanone
SMILESO=C(c1cc(S)cs1)N1CC2CCC(C1)O2
InChIInChI=1S/C11H13NO2S2/c13-11(10-3-9(15)6-16-10)12-4-7-1-2-8(5-12)14-7/h3,6-8,15H,1-2,4-5H2
InChIKeyGDGHTGKFGPUGRY-UHFFFAOYSA-N
XLogP2.04
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 8-oxa-3-azabicyclo[3.2.1]octan-3-yl-(4-sulfanylthiophen-2-yl)methanone with MolForge

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Related Compounds

(3-hydroxyazetidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 131140557
(4-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107036453
(3-aminopyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107027846
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone
CID 107034180
4-(4-sulfanylthiophene-2-carbonyl)piperazine-2,6-dione
CID 107031711
(5-bromothiophen-2-yl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66372043
(2-methyl-5-sulfanylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 107031826
[3-(methoxymethyl)piperidin-1-yl]-(4-sulfanylthiophen-2-yl)methanone
CID 107037197
(3,3-dimethylpyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107032413
(4-ethylpiperazin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107021585
4-(4-sulfanylthiophene-2-carbonyl)piperazin-2-one
CID 107021528
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-sulfanylthiophen-2-yl)methanone
CID 107033688

Frequently Asked Questions

What is the IUPAC name of 8-oxa-3-azabicyclo[3.2.1]octan-3-yl-(4-sulfanylthiophen-2-yl)methanone?
The IUPAC name of 8-oxa-3-azabicyclo[3.2.1]octan-3-yl-(4-sulfanylthiophen-2-yl)methanone (CID 107031825) is 8-oxa-3-azabicyclo[3.2.1]octan-3-yl-(4-sulfanylthiophen-2-yl)methanone.
What is the SMILES notation for 8-oxa-3-azabicyclo[3.2.1]octan-3-yl-(4-sulfanylthiophen-2-yl)methanone?
The canonical SMILES for 8-oxa-3-azabicyclo[3.2.1]octan-3-yl-(4-sulfanylthiophen-2-yl)methanone is O=C(c1cc(S)cs1)N1CC2CCC(C1)O2.
What is the InChIKey of 8-oxa-3-azabicyclo[3.2.1]octan-3-yl-(4-sulfanylthiophen-2-yl)methanone?
The InChIKey is GDGHTGKFGPUGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S2/c13-11(10-3-9(15)6-16-10)12-4-7-1-2-8(5-12)14-7/h3,6-8,15H,1-2,4-5H2.
What are the key properties of 8-oxa-3-azabicyclo[3.2.1]octan-3-yl-(4-sulfanylthiophen-2-yl)methanone?
8-oxa-3-azabicyclo[3.2.1]octan-3-yl-(4-sulfanylthiophen-2-yl)methanone has a molecular weight of 255.36 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxa-3-azabicyclo[3.2.1]octan-3-yl-(4-sulfanylthiophen-2-yl)methanone is sourced from PubChem (CID 107031825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).