1-(2H-azirin-3-yl)ethanethiol

C4H7NS — CID 88937099

IUPAC1-(2H-azirin-3-yl)ethanethiol
SMILESCC(S)C1=NC1
InChIInChI=1S/C4H7NS/c1-3(6)4-2-5-4/h3,6H,2H2,1H3
InChIKeyCDLPDMCTPQGORL-UHFFFAOYSA-N
MW101.17 g/mol
LogP0.76
Rot. Bonds1

About 1-(2H-azirin-3-yl)ethanethiol

1-(2H-azirin-3-yl)ethanethiol (PubChem CID 88937099) has the molecular formula C4H7NS and a molecular weight of 101.17 g/mol. Its IUPAC name is 1-(2H-azirin-3-yl)ethanethiol.

Molecular Properties

Compound Name1-(2H-azirin-3-yl)ethanethiol
PubChem CID88937099
Molecular FormulaC4H7NS
Molecular Weight101.17 g/mol
Exact Mass101.03
IUPAC Name1-(2H-azirin-3-yl)ethanethiol
SMILESCC(S)C1=NC1
InChIInChI=1S/C4H7NS/c1-3(6)4-2-5-4/h3,6H,2H2,1H3
InChIKeyCDLPDMCTPQGORL-UHFFFAOYSA-N
XLogP0.76
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.17
LogP ≤ 50.76
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 1-(2H-azirin-3-yl)ethanethiol?
The IUPAC name of 1-(2H-azirin-3-yl)ethanethiol (CID 88937099) is 1-(2H-azirin-3-yl)ethanethiol.
What is the SMILES notation for 1-(2H-azirin-3-yl)ethanethiol?
The canonical SMILES for 1-(2H-azirin-3-yl)ethanethiol is CC(S)C1=NC1.
What is the InChIKey of 1-(2H-azirin-3-yl)ethanethiol?
The InChIKey is CDLPDMCTPQGORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NS/c1-3(6)4-2-5-4/h3,6H,2H2,1H3.
What are the key properties of 1-(2H-azirin-3-yl)ethanethiol?
1-(2H-azirin-3-yl)ethanethiol has a molecular weight of 101.17 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-azirin-3-yl)ethanethiol is sourced from PubChem (CID 88937099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).