4-(3,3-difluoroazetidin-1-yl)butane-2-thiol

C7H13F2NS — CID 139476696

IUPAC4-(3,3-difluoroazetidin-1-yl)butane-2-thiol
SMILESCC(S)CCN1CC(F)(F)C1
InChIInChI=1S/C7H13F2NS/c1-6(11)2-3-10-4-7(8,9)5-10/h6,11H,2-5H2,1H3
InChIKeyLLAGYKYMALAFFQ-UHFFFAOYSA-N
MW181.25 g/mol
LogP1.65
Rot. Bonds3

About 4-(3,3-difluoroazetidin-1-yl)butane-2-thiol

4-(3,3-difluoroazetidin-1-yl)butane-2-thiol (PubChem CID 139476696) has the molecular formula C7H13F2NS and a molecular weight of 181.25 g/mol. Its IUPAC name is 4-(3,3-difluoroazetidin-1-yl)butane-2-thiol.

Molecular Properties

Compound Name4-(3,3-difluoroazetidin-1-yl)butane-2-thiol
PubChem CID139476696
Molecular FormulaC7H13F2NS
Molecular Weight181.25 g/mol
Exact Mass181.07
IUPAC Name4-(3,3-difluoroazetidin-1-yl)butane-2-thiol
SMILESCC(S)CCN1CC(F)(F)C1
InChIInChI=1S/C7H13F2NS/c1-6(11)2-3-10-4-7(8,9)5-10/h6,11H,2-5H2,1H3
InChIKeyLLAGYKYMALAFFQ-UHFFFAOYSA-N
XLogP1.65
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 51.65
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

1-(3-Fluoroazetidin-1-yl)propane-2-thiol
CID 123343330
(3,3-Difluoro-1-methylazetidin-1-ium-1-yl)methanethiol
CID 124007171
1-(3-Fluoroazetidin-1-yl)ethanethiol
CID 130205321
2-(3,3-Difluoroazetidin-1-yl)propane-2-thiol
CID 134454817
(2S)-1-(3-fluoroazetidin-1-yl)propane-2-thiol
CID 134546082
2-(3,3-Difluoroazetidin-1-yl)ethyl-methyl-sulfanylidene-lambda4-sulfane
CID 135176666
1-(3,3-Difluoroazetidin-1-yl)ethanethiol
CID 153137944
3,3-Difluoro-1-(1-methylsulfanylethyl)azetidine
CID 155302600
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
4-(Dimethylamino)-3,3-difluorobutane-2-thiol
CID 175628398

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoroazetidin-1-yl)butane-2-thiol?
The IUPAC name of 4-(3,3-difluoroazetidin-1-yl)butane-2-thiol (CID 139476696) is 4-(3,3-difluoroazetidin-1-yl)butane-2-thiol.
What is the SMILES notation for 4-(3,3-difluoroazetidin-1-yl)butane-2-thiol?
The canonical SMILES for 4-(3,3-difluoroazetidin-1-yl)butane-2-thiol is CC(S)CCN1CC(F)(F)C1.
What is the InChIKey of 4-(3,3-difluoroazetidin-1-yl)butane-2-thiol?
The InChIKey is LLAGYKYMALAFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NS/c1-6(11)2-3-10-4-7(8,9)5-10/h6,11H,2-5H2,1H3.
What are the key properties of 4-(3,3-difluoroazetidin-1-yl)butane-2-thiol?
4-(3,3-difluoroazetidin-1-yl)butane-2-thiol has a molecular weight of 181.25 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoroazetidin-1-yl)butane-2-thiol is sourced from PubChem (CID 139476696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).