1-(3-fluoroazetidin-1-yl)propane-2-thiol

C6H12FNS — CID 123343330

IUPAC1-(3-fluoroazetidin-1-yl)propane-2-thiol
SMILESCC(S)CN1CC(F)C1
InChIInChI=1S/C6H12FNS/c1-5(9)2-8-3-6(7)4-8/h5-6,9H,2-4H2,1H3
InChIKeyVSMWAQUUWNZOST-UHFFFAOYSA-N
MW149.23 g/mol
LogP0.96
Rot. Bonds2

About 1-(3-fluoroazetidin-1-yl)propane-2-thiol

1-(3-fluoroazetidin-1-yl)propane-2-thiol (PubChem CID 123343330) has the molecular formula C6H12FNS and a molecular weight of 149.23 g/mol. Its IUPAC name is 1-(3-fluoroazetidin-1-yl)propane-2-thiol.

Molecular Properties

Compound Name1-(3-fluoroazetidin-1-yl)propane-2-thiol
PubChem CID123343330
Molecular FormulaC6H12FNS
Molecular Weight149.23 g/mol
Exact Mass149.07
IUPAC Name1-(3-fluoroazetidin-1-yl)propane-2-thiol
SMILESCC(S)CN1CC(F)C1
InChIInChI=1S/C6H12FNS/c1-5(9)2-8-3-6(7)4-8/h5-6,9H,2-4H2,1H3
InChIKeyVSMWAQUUWNZOST-UHFFFAOYSA-N
XLogP0.96
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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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Related Compounds

2-[3-Fluoropropyl(methyl)amino]ethanethiol
CID 58986379
1-(3-Fluoroazetidin-1-yl)ethanethiol
CID 130205321
(2S)-1-(3-fluoroazetidin-1-yl)propane-2-thiol
CID 134546082
(3-Fluoroazetidin-1-yl)methanethiol
CID 134546086
4-(3,3-Difluoroazetidin-1-yl)butane-2-thiol
CID 139476696
1-(3,3-Difluoroazetidin-1-yl)ethanethiol
CID 153137944
3-(3,3-Difluoroazetidin-1-yl)propane-1-thiol
CID 164161832
3,3-Difluoro-1-(2-methylsulfanylethyl)azetidine
CID 170027568
3-(3-Fluoroazetidin-1-yl)propane-1-thiol
CID 170132856
3-Fluoro-1-(3-methylsulfanylpropyl)azetidine
CID 170133121
(3-Fluoro-3-methylazetidin-1-yl)methanethiol
CID 174337044
1-(2-Ethylsulfanylethyl)-3-fluoroazetidine
CID 126992003

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoroazetidin-1-yl)propane-2-thiol?
The IUPAC name of 1-(3-fluoroazetidin-1-yl)propane-2-thiol (CID 123343330) is 1-(3-fluoroazetidin-1-yl)propane-2-thiol.
What is the SMILES notation for 1-(3-fluoroazetidin-1-yl)propane-2-thiol?
The canonical SMILES for 1-(3-fluoroazetidin-1-yl)propane-2-thiol is CC(S)CN1CC(F)C1.
What is the InChIKey of 1-(3-fluoroazetidin-1-yl)propane-2-thiol?
The InChIKey is VSMWAQUUWNZOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FNS/c1-5(9)2-8-3-6(7)4-8/h5-6,9H,2-4H2,1H3.
What are the key properties of 1-(3-fluoroazetidin-1-yl)propane-2-thiol?
1-(3-fluoroazetidin-1-yl)propane-2-thiol has a molecular weight of 149.23 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoroazetidin-1-yl)propane-2-thiol is sourced from PubChem (CID 123343330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).