3-pyrrolidin-1-ylprop-1-ene-1-thiol

C7H13NS — CID 173118601

IUPAC3-pyrrolidin-1-ylprop-1-ene-1-thiol
SMILESSC=CCN1CCCC1
InChIInChI=1S/C7H13NS/c9-7-3-6-8-4-1-2-5-8/h3,7,9H,1-2,4-6H2
InChIKeyJFQWSEJZBOAUFC-UHFFFAOYSA-N
MW143.26 g/mol
LogP1.53
Rot. Bonds2

About 3-pyrrolidin-1-ylprop-1-ene-1-thiol

3-pyrrolidin-1-ylprop-1-ene-1-thiol (PubChem CID 173118601) has the molecular formula C7H13NS and a molecular weight of 143.26 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylprop-1-ene-1-thiol.

Molecular Properties

Compound Name3-pyrrolidin-1-ylprop-1-ene-1-thiol
PubChem CID173118601
Molecular FormulaC7H13NS
Molecular Weight143.26 g/mol
Exact Mass143.08
IUPAC Name3-pyrrolidin-1-ylprop-1-ene-1-thiol
SMILESSC=CCN1CCCC1
InChIInChI=1S/C7H13NS/c9-7-3-6-8-4-1-2-5-8/h3,7,9H,1-2,4-6H2
InChIKeyJFQWSEJZBOAUFC-UHFFFAOYSA-N
XLogP1.53
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.26
LogP ≤ 51.53
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 3-pyrrolidin-1-ylprop-1-ene-1-thiol?
The IUPAC name of 3-pyrrolidin-1-ylprop-1-ene-1-thiol (CID 173118601) is 3-pyrrolidin-1-ylprop-1-ene-1-thiol.
What is the SMILES notation for 3-pyrrolidin-1-ylprop-1-ene-1-thiol?
The canonical SMILES for 3-pyrrolidin-1-ylprop-1-ene-1-thiol is SC=CCN1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylprop-1-ene-1-thiol?
The InChIKey is JFQWSEJZBOAUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c9-7-3-6-8-4-1-2-5-8/h3,7,9H,1-2,4-6H2.
What are the key properties of 3-pyrrolidin-1-ylprop-1-ene-1-thiol?
3-pyrrolidin-1-ylprop-1-ene-1-thiol has a molecular weight of 143.26 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylprop-1-ene-1-thiol is sourced from PubChem (CID 173118601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).