2-(2H-azet-1-yl)ethanethiol

C5H9NS — CID 87842614

IUPAC2-(2H-azet-1-yl)ethanethiol
SMILESSCCN1C=CC1
InChIInChI=1S/C5H9NS/c7-5-4-6-2-1-3-6/h1-2,7H,3-5H2
InChIKeyXQRBGSJUGMYGHW-UHFFFAOYSA-N
MW115.20 g/mol
LogP0.75
Rot. Bonds2

About 2-(2H-azet-1-yl)ethanethiol

2-(2H-azet-1-yl)ethanethiol (PubChem CID 87842614) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is 2-(2H-azet-1-yl)ethanethiol.

Molecular Properties

Compound Name2-(2H-azet-1-yl)ethanethiol
PubChem CID87842614
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Name2-(2H-azet-1-yl)ethanethiol
SMILESSCCN1C=CC1
InChIInChI=1S/C5H9NS/c7-5-4-6-2-1-3-6/h1-2,7H,3-5H2
InChIKeyXQRBGSJUGMYGHW-UHFFFAOYSA-N
XLogP0.75
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 50.75
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 2-(2H-azet-1-yl)ethanethiol?
The IUPAC name of 2-(2H-azet-1-yl)ethanethiol (CID 87842614) is 2-(2H-azet-1-yl)ethanethiol.
What is the SMILES notation for 2-(2H-azet-1-yl)ethanethiol?
The canonical SMILES for 2-(2H-azet-1-yl)ethanethiol is SCCN1C=CC1.
What is the InChIKey of 2-(2H-azet-1-yl)ethanethiol?
The InChIKey is XQRBGSJUGMYGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS/c7-5-4-6-2-1-3-6/h1-2,7H,3-5H2.
What are the key properties of 2-(2H-azet-1-yl)ethanethiol?
2-(2H-azet-1-yl)ethanethiol has a molecular weight of 115.20 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-azet-1-yl)ethanethiol is sourced from PubChem (CID 87842614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).