2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-ene-1-thiol

C10H17NOS — CID 103073490

IUPAC2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-ene-1-thiol
SMILESC=C(CS)CN1CC2CCC(C1)O2
InChIInChI=1S/C10H17NOS/c1-8(7-13)4-11-5-9-2-3-10(6-11)12-9/h9-10,13H,1-7H2
InChIKeyHQEMJGLNDYSLMT-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.34
Rot. Bonds3

About 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-ene-1-thiol

2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-ene-1-thiol (PubChem CID 103073490) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-ene-1-thiol
PubChem CID103073490
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC Name2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-ene-1-thiol
SMILESC=C(CS)CN1CC2CCC(C1)O2
InChIInChI=1S/C10H17NOS/c1-8(7-13)4-11-5-9-2-3-10(6-11)12-9/h9-10,13H,1-7H2
InChIKeyHQEMJGLNDYSLMT-UHFFFAOYSA-N
XLogP1.34
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)prop-2-ene-1-thiol
CID 130985030
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-N-propan-2-ylprop-2-en-1-amine
CID 103070890
trifluoro-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)prop-1-en-2-yl]boranuide
CID 106746152
(3S,5R)-5-methyl-1-[2-(sulfanylmethyl)prop-2-enyl]piperidin-3-ol
CID 130802830
2-[[3-(dimethylamino)piperidin-1-yl]methyl]prop-2-ene-1-thiol
CID 103073493
2-[(4-methylazepan-1-yl)methyl]prop-2-ene-1-thiol
CID 103073173
2-[(4-ethoxypiperidin-1-yl)methyl]prop-2-ene-1-thiol
CID 103073316
6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexan-1-ol
CID 103738015
1-chloro-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-2-ol
CID 112561755
butyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)acetate
CID 66392719
1-cyclopentyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanol
CID 104752985
[1-[[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methyl]cyclopropyl]methanol
CID 177326111

Frequently Asked Questions

What is the IUPAC name of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-ene-1-thiol?
The IUPAC name of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-ene-1-thiol (CID 103073490) is 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-ene-1-thiol.
What is the SMILES notation for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-ene-1-thiol?
The canonical SMILES for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-ene-1-thiol is C=C(CS)CN1CC2CCC(C1)O2.
What is the InChIKey of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-ene-1-thiol?
The InChIKey is HQEMJGLNDYSLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NOS/c1-8(7-13)4-11-5-9-2-3-10(6-11)12-9/h9-10,13H,1-7H2.
What are the key properties of 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-ene-1-thiol?
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-ene-1-thiol has a molecular weight of 199.32 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-ene-1-thiol is sourced from PubChem (CID 103073490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).