1-(azetidin-1-yl)ethanethiol

C5H11NS — CID 91342931

IUPAC1-(azetidin-1-yl)ethanethiol
SMILESCC(S)N1CCC1
InChIInChI=1S/C5H11NS/c1-5(7)6-3-2-4-6/h5,7H,2-4H2,1H3
InChIKeyMNIPKYXODYCVBT-UHFFFAOYSA-N
MW117.22 g/mol
LogP0.97
Rot. Bonds1

About 1-(azetidin-1-yl)ethanethiol

1-(azetidin-1-yl)ethanethiol (PubChem CID 91342931) has the molecular formula C5H11NS and a molecular weight of 117.22 g/mol. Its IUPAC name is 1-(azetidin-1-yl)ethanethiol.

Molecular Properties

Compound Name1-(azetidin-1-yl)ethanethiol
PubChem CID91342931
Molecular FormulaC5H11NS
Molecular Weight117.22 g/mol
Exact Mass117.06
IUPAC Name1-(azetidin-1-yl)ethanethiol
SMILESCC(S)N1CCC1
InChIInChI=1S/C5H11NS/c1-5(7)6-3-2-4-6/h5,7H,2-4H2,1H3
InChIKeyMNIPKYXODYCVBT-UHFFFAOYSA-N
XLogP0.97
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.22
LogP ≤ 50.97
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

3-(Diethylamino)-1-propanethiol
CID 97088
3-(Dimethylamino)-1-propanethiol
CID 3016998
2-[Methyl(propyl)amino]ethanethiol
CID 57251555
2-[Ethyl(propyl)amino]ethanethiol
CID 80014296
1-(3-Fluoroazetidin-1-yl)propane-2-thiol
CID 123343330
1-(3-Fluoroazetidin-1-yl)ethanethiol
CID 130205321
(2S)-1-(3-fluoroazetidin-1-yl)propane-2-thiol
CID 134546082
1-(3,3-Difluoroazetidin-1-yl)ethanethiol
CID 153137944
3-(3-Fluoroazetidin-1-yl)propane-1-thiol
CID 170132856
1-(Diethylamino)propane-2-thiol
CID 13089881
(2R)-1-(diethylamino)propane-2-thiol
CID 13089883
(S)-1-Diethylamino-2-propanethiol
CID 13089884

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)ethanethiol?
The IUPAC name of 1-(azetidin-1-yl)ethanethiol (CID 91342931) is 1-(azetidin-1-yl)ethanethiol.
What is the SMILES notation for 1-(azetidin-1-yl)ethanethiol?
The canonical SMILES for 1-(azetidin-1-yl)ethanethiol is CC(S)N1CCC1.
What is the InChIKey of 1-(azetidin-1-yl)ethanethiol?
The InChIKey is MNIPKYXODYCVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS/c1-5(7)6-3-2-4-6/h5,7H,2-4H2,1H3.
What are the key properties of 1-(azetidin-1-yl)ethanethiol?
1-(azetidin-1-yl)ethanethiol has a molecular weight of 117.22 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)ethanethiol is sourced from PubChem (CID 91342931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).