1-(azetidin-3-yl)ethanethiol

C5H11NS — CID 123520363

IUPAC1-(azetidin-3-yl)ethanethiol
SMILESCC(S)C1CNC1
InChIInChI=1S/C5H11NS/c1-4(7)5-2-6-3-5/h4-7H,2-3H2,1H3
InChIKeyMKZFSMWEXVTCRQ-UHFFFAOYSA-N
MW117.22 g/mol
LogP0.52
Rot. Bonds1

About 1-(azetidin-3-yl)ethanethiol

1-(azetidin-3-yl)ethanethiol (PubChem CID 123520363) has the molecular formula C5H11NS and a molecular weight of 117.22 g/mol. Its IUPAC name is 1-(azetidin-3-yl)ethanethiol.

Molecular Properties

Compound Name1-(azetidin-3-yl)ethanethiol
PubChem CID123520363
Molecular FormulaC5H11NS
Molecular Weight117.22 g/mol
Exact Mass117.06
IUPAC Name1-(azetidin-3-yl)ethanethiol
SMILESCC(S)C1CNC1
InChIInChI=1S/C5H11NS/c1-4(7)5-2-6-3-5/h4-7H,2-3H2,1H3
InChIKeyMKZFSMWEXVTCRQ-UHFFFAOYSA-N
XLogP0.52
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.22
LogP ≤ 50.52
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-(azetidin-3-yl)ethanethiol?
The IUPAC name of 1-(azetidin-3-yl)ethanethiol (CID 123520363) is 1-(azetidin-3-yl)ethanethiol.
What is the SMILES notation for 1-(azetidin-3-yl)ethanethiol?
The canonical SMILES for 1-(azetidin-3-yl)ethanethiol is CC(S)C1CNC1.
What is the InChIKey of 1-(azetidin-3-yl)ethanethiol?
The InChIKey is MKZFSMWEXVTCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS/c1-4(7)5-2-6-3-5/h4-7H,2-3H2,1H3.
What are the key properties of 1-(azetidin-3-yl)ethanethiol?
1-(azetidin-3-yl)ethanethiol has a molecular weight of 117.22 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)ethanethiol is sourced from PubChem (CID 123520363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).