1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propane-2-thiol

C8H15NOS — CID 175628714

IUPAC1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propane-2-thiol
SMILESCC(S)CN1CC2CC1CO2
InChIInChI=1S/C8H15NOS/c1-6(11)3-9-4-8-2-7(9)5-10-8/h6-8,11H,2-5H2,1H3
InChIKeyDSQXLIFIURSPED-UHFFFAOYSA-N
MW173.28 g/mol
LogP0.78
Rot. Bonds2

About 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propane-2-thiol

1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propane-2-thiol (PubChem CID 175628714) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propane-2-thiol.

Molecular Properties

Compound Name1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propane-2-thiol
PubChem CID175628714
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propane-2-thiol
SMILESCC(S)CN1CC2CC1CO2
InChIInChI=1S/C8H15NOS/c1-6(11)3-9-4-8-2-7(9)5-10-8/h6-8,11H,2-5H2,1H3
InChIKeyDSQXLIFIURSPED-UHFFFAOYSA-N
XLogP0.78
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methylbutyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 90758578
(2S)-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-ol
CID 130875116
ethane;N-[1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-yl]propanamide
CID 163271749
(1S,4S)-5-(4-methylpent-2-ynyl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 176599676
1,1,1-trifluoro-3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-2-ol
CID 127008809
(1S)-5-[(1-methylcyclopropyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 170374659
2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetaldehyde
CID 87332082
1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-sulfanylpropan-1-one
CID 130834901
2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)acetic acid
CID 84763815
(1S,4S)-N-propan-2-yl-2-oxa-5-azabicyclo[2.2.1]heptan-5-amine
CID 167428243
(1S,4S)-5-[[1-(2,2-dimethylpropyl)cyclopropyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 176776396
N-methyl-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)cyclobutan-1-amine
CID 130769892

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propane-2-thiol?
The IUPAC name of 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propane-2-thiol (CID 175628714) is 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propane-2-thiol.
What is the SMILES notation for 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propane-2-thiol?
The canonical SMILES for 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propane-2-thiol is CC(S)CN1CC2CC1CO2.
What is the InChIKey of 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propane-2-thiol?
The InChIKey is DSQXLIFIURSPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c1-6(11)3-9-4-8-2-7(9)5-10-8/h6-8,11H,2-5H2,1H3.
What are the key properties of 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propane-2-thiol?
1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propane-2-thiol has a molecular weight of 173.28 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propane-2-thiol is sourced from PubChem (CID 175628714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).