1-(3-azabicyclo[4.2.0]octan-2-yl)propane-1-thiol

C10H19NS — CID 167140719

IUPAC1-(3-azabicyclo[4.2.0]octan-2-yl)propane-1-thiol
SMILESCCC(S)C1NCCC2CCC21
InChIInChI=1S/C10H19NS/c1-2-9(12)10-8-4-3-7(8)5-6-11-10/h7-12H,2-6H2,1H3
InChIKeyURYDICGHKFCKQH-UHFFFAOYSA-N
MW185.34 g/mol
LogP2.08
Rot. Bonds2

About 1-(3-azabicyclo[4.2.0]octan-2-yl)propane-1-thiol

1-(3-azabicyclo[4.2.0]octan-2-yl)propane-1-thiol (PubChem CID 167140719) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 1-(3-azabicyclo[4.2.0]octan-2-yl)propane-1-thiol.

Molecular Properties

Compound Name1-(3-azabicyclo[4.2.0]octan-2-yl)propane-1-thiol
PubChem CID167140719
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name1-(3-azabicyclo[4.2.0]octan-2-yl)propane-1-thiol
SMILESCCC(S)C1NCCC2CCC21
InChIInChI=1S/C10H19NS/c1-2-9(12)10-8-4-3-7(8)5-6-11-10/h7-12H,2-6H2,1H3
InChIKeyURYDICGHKFCKQH-UHFFFAOYSA-N
XLogP2.08
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-(3-azabicyclo[4.2.0]octan-2-yl)propane-1-thiol?
The IUPAC name of 1-(3-azabicyclo[4.2.0]octan-2-yl)propane-1-thiol (CID 167140719) is 1-(3-azabicyclo[4.2.0]octan-2-yl)propane-1-thiol.
What is the SMILES notation for 1-(3-azabicyclo[4.2.0]octan-2-yl)propane-1-thiol?
The canonical SMILES for 1-(3-azabicyclo[4.2.0]octan-2-yl)propane-1-thiol is CCC(S)C1NCCC2CCC21.
What is the InChIKey of 1-(3-azabicyclo[4.2.0]octan-2-yl)propane-1-thiol?
The InChIKey is URYDICGHKFCKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-2-9(12)10-8-4-3-7(8)5-6-11-10/h7-12H,2-6H2,1H3.
What are the key properties of 1-(3-azabicyclo[4.2.0]octan-2-yl)propane-1-thiol?
1-(3-azabicyclo[4.2.0]octan-2-yl)propane-1-thiol has a molecular weight of 185.34 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azabicyclo[4.2.0]octan-2-yl)propane-1-thiol is sourced from PubChem (CID 167140719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).