2-(1-oxa-9-azaspiro[5.5]undecan-9-yl)propane-2-thiol

C12H23NOS — CID 139475254

IUPAC2-(1-oxa-9-azaspiro[5.5]undecan-9-yl)propane-2-thiol
SMILESCC(C)(S)N1CCC2(CCCCO2)CC1
InChIInChI=1S/C12H23NOS/c1-11(2,15)13-8-6-12(7-9-13)5-3-4-10-14-12/h15H,3-10H2,1-2H3
InChIKeyAJTXWEFNZVDSMY-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.69
Rot. Bonds1

About 2-(1-oxa-9-azaspiro[5.5]undecan-9-yl)propane-2-thiol

2-(1-oxa-9-azaspiro[5.5]undecan-9-yl)propane-2-thiol (PubChem CID 139475254) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is 2-(1-oxa-9-azaspiro[5.5]undecan-9-yl)propane-2-thiol.

Molecular Properties

Compound Name2-(1-oxa-9-azaspiro[5.5]undecan-9-yl)propane-2-thiol
PubChem CID139475254
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name2-(1-oxa-9-azaspiro[5.5]undecan-9-yl)propane-2-thiol
SMILESCC(C)(S)N1CCC2(CCCCO2)CC1
InChIInChI=1S/C12H23NOS/c1-11(2,15)13-8-6-12(7-9-13)5-3-4-10-14-12/h15H,3-10H2,1-2H3
InChIKeyAJTXWEFNZVDSMY-UHFFFAOYSA-N
XLogP2.69
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxa-9-azaspiro[5.5]undecan-9-yl)propane-2-thiol?
The IUPAC name of 2-(1-oxa-9-azaspiro[5.5]undecan-9-yl)propane-2-thiol (CID 139475254) is 2-(1-oxa-9-azaspiro[5.5]undecan-9-yl)propane-2-thiol.
What is the SMILES notation for 2-(1-oxa-9-azaspiro[5.5]undecan-9-yl)propane-2-thiol?
The canonical SMILES for 2-(1-oxa-9-azaspiro[5.5]undecan-9-yl)propane-2-thiol is CC(C)(S)N1CCC2(CCCCO2)CC1.
What is the InChIKey of 2-(1-oxa-9-azaspiro[5.5]undecan-9-yl)propane-2-thiol?
The InChIKey is AJTXWEFNZVDSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-11(2,15)13-8-6-12(7-9-13)5-3-4-10-14-12/h15H,3-10H2,1-2H3.
What are the key properties of 2-(1-oxa-9-azaspiro[5.5]undecan-9-yl)propane-2-thiol?
2-(1-oxa-9-azaspiro[5.5]undecan-9-yl)propane-2-thiol has a molecular weight of 229.39 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxa-9-azaspiro[5.5]undecan-9-yl)propane-2-thiol is sourced from PubChem (CID 139475254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).