2,5-dihydro-1H-pyrrol-2-ylmethanethiol

C5H9NS — CID 89216777

IUPAC2,5-dihydro-1H-pyrrol-2-ylmethanethiol
SMILESSCC1C=CCN1
InChIInChI=1S/C5H9NS/c7-4-5-2-1-3-6-5/h1-2,5-7H,3-4H2
InChIKeyUIPXCOBIQZNPNE-UHFFFAOYSA-N
MW115.20 g/mol
LogP0.44
Rot. Bonds1

About 2,5-dihydro-1H-pyrrol-2-ylmethanethiol

2,5-dihydro-1H-pyrrol-2-ylmethanethiol (PubChem CID 89216777) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is 2,5-dihydro-1H-pyrrol-2-ylmethanethiol.

Molecular Properties

Compound Name2,5-dihydro-1H-pyrrol-2-ylmethanethiol
PubChem CID89216777
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Name2,5-dihydro-1H-pyrrol-2-ylmethanethiol
SMILESSCC1C=CCN1
InChIInChI=1S/C5H9NS/c7-4-5-2-1-3-6-5/h1-2,5-7H,3-4H2
InChIKeyUIPXCOBIQZNPNE-UHFFFAOYSA-N
XLogP0.44
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydro-1H-pyrrol-2-ylmethanethiol?
The IUPAC name of 2,5-dihydro-1H-pyrrol-2-ylmethanethiol (CID 89216777) is 2,5-dihydro-1H-pyrrol-2-ylmethanethiol.
What is the SMILES notation for 2,5-dihydro-1H-pyrrol-2-ylmethanethiol?
The canonical SMILES for 2,5-dihydro-1H-pyrrol-2-ylmethanethiol is SCC1C=CCN1.
What is the InChIKey of 2,5-dihydro-1H-pyrrol-2-ylmethanethiol?
The InChIKey is UIPXCOBIQZNPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS/c7-4-5-2-1-3-6-5/h1-2,5-7H,3-4H2.
What are the key properties of 2,5-dihydro-1H-pyrrol-2-ylmethanethiol?
2,5-dihydro-1H-pyrrol-2-ylmethanethiol has a molecular weight of 115.20 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydro-1H-pyrrol-2-ylmethanethiol is sourced from PubChem (CID 89216777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).