3-(3-fluoroazetidin-1-yl)propane-1-thiol

C6H12FNS — CID 170132856

IUPAC3-(3-fluoroazetidin-1-yl)propane-1-thiol
SMILESFC1CN(CCCS)C1
InChIInChI=1S/C6H12FNS/c7-6-4-8(5-6)2-1-3-9/h6,9H,1-5H2
InChIKeyTZOQFSKVQFNIAC-UHFFFAOYSA-N
MW149.23 g/mol
LogP0.96
Rot. Bonds3

About 3-(3-fluoroazetidin-1-yl)propane-1-thiol

3-(3-fluoroazetidin-1-yl)propane-1-thiol (PubChem CID 170132856) has the molecular formula C6H12FNS and a molecular weight of 149.23 g/mol. Its IUPAC name is 3-(3-fluoroazetidin-1-yl)propane-1-thiol.

Molecular Properties

Compound Name3-(3-fluoroazetidin-1-yl)propane-1-thiol
PubChem CID170132856
Molecular FormulaC6H12FNS
Molecular Weight149.23 g/mol
Exact Mass149.07
IUPAC Name3-(3-fluoroazetidin-1-yl)propane-1-thiol
SMILESFC1CN(CCCS)C1
InChIInChI=1S/C6H12FNS/c7-6-4-8(5-6)2-1-3-9/h6,9H,1-5H2
InChIKeyTZOQFSKVQFNIAC-UHFFFAOYSA-N
XLogP0.96
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.23
LogP ≤ 50.96
H-Bond Donors ≤ 51
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 3-(3-fluoroazetidin-1-yl)propane-1-thiol?
The IUPAC name of 3-(3-fluoroazetidin-1-yl)propane-1-thiol (CID 170132856) is 3-(3-fluoroazetidin-1-yl)propane-1-thiol.
What is the SMILES notation for 3-(3-fluoroazetidin-1-yl)propane-1-thiol?
The canonical SMILES for 3-(3-fluoroazetidin-1-yl)propane-1-thiol is FC1CN(CCCS)C1.
What is the InChIKey of 3-(3-fluoroazetidin-1-yl)propane-1-thiol?
The InChIKey is TZOQFSKVQFNIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FNS/c7-6-4-8(5-6)2-1-3-9/h6,9H,1-5H2.
What are the key properties of 3-(3-fluoroazetidin-1-yl)propane-1-thiol?
3-(3-fluoroazetidin-1-yl)propane-1-thiol has a molecular weight of 149.23 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroazetidin-1-yl)propane-1-thiol is sourced from PubChem (CID 170132856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).