4-pyrrolidin-1-ylbut-3-ene-2-thiol

C8H15NS — CID 123174853

IUPAC4-pyrrolidin-1-ylbut-3-ene-2-thiol
SMILESCC(S)C=CN1CCCC1
InChIInChI=1S/C8H15NS/c1-8(10)4-7-9-5-2-3-6-9/h4,7-8,10H,2-3,5-6H2,1H3
InChIKeyAGWSFKNQMRGDEY-UHFFFAOYSA-N
MW157.28 g/mol
LogP1.91
Rot. Bonds2

About 4-pyrrolidin-1-ylbut-3-ene-2-thiol

4-pyrrolidin-1-ylbut-3-ene-2-thiol (PubChem CID 123174853) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 4-pyrrolidin-1-ylbut-3-ene-2-thiol.

Molecular Properties

Compound Name4-pyrrolidin-1-ylbut-3-ene-2-thiol
PubChem CID123174853
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name4-pyrrolidin-1-ylbut-3-ene-2-thiol
SMILESCC(S)C=CN1CCCC1
InChIInChI=1S/C8H15NS/c1-8(10)4-7-9-5-2-3-6-9/h4,7-8,10H,2-3,5-6H2,1H3
InChIKeyAGWSFKNQMRGDEY-UHFFFAOYSA-N
XLogP1.91
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.91
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 4-pyrrolidin-1-ylbut-3-ene-2-thiol?
The IUPAC name of 4-pyrrolidin-1-ylbut-3-ene-2-thiol (CID 123174853) is 4-pyrrolidin-1-ylbut-3-ene-2-thiol.
What is the SMILES notation for 4-pyrrolidin-1-ylbut-3-ene-2-thiol?
The canonical SMILES for 4-pyrrolidin-1-ylbut-3-ene-2-thiol is CC(S)C=CN1CCCC1.
What is the InChIKey of 4-pyrrolidin-1-ylbut-3-ene-2-thiol?
The InChIKey is AGWSFKNQMRGDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-8(10)4-7-9-5-2-3-6-9/h4,7-8,10H,2-3,5-6H2,1H3.
What are the key properties of 4-pyrrolidin-1-ylbut-3-ene-2-thiol?
4-pyrrolidin-1-ylbut-3-ene-2-thiol has a molecular weight of 157.28 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-ylbut-3-ene-2-thiol is sourced from PubChem (CID 123174853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).