1-pyrrolidin-1-ylprop-2-ene-1-thiol

C7H13NS — CID 87606252

IUPAC1-pyrrolidin-1-ylprop-2-ene-1-thiol
SMILESC=CC(S)N1CCCC1
InChIInChI=1S/C7H13NS/c1-2-7(9)8-5-3-4-6-8/h2,7,9H,1,3-6H2
InChIKeyKOKHFSCERZPPDX-UHFFFAOYSA-N
MW143.25 g/mol
LogP1.52
Rot. Bonds2

About 1-pyrrolidin-1-ylprop-2-ene-1-thiol

1-pyrrolidin-1-ylprop-2-ene-1-thiol (PubChem CID 87606252) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylprop-2-ene-1-thiol.

Molecular Properties

Compound Name1-pyrrolidin-1-ylprop-2-ene-1-thiol
PubChem CID87606252
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name1-pyrrolidin-1-ylprop-2-ene-1-thiol
SMILESC=CC(S)N1CCCC1
InChIInChI=1S/C7H13NS/c1-2-7(9)8-5-3-4-6-8/h2,7,9H,1,3-6H2
InChIKeyKOKHFSCERZPPDX-UHFFFAOYSA-N
XLogP1.52
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
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 1-pyrrolidin-1-ylprop-2-ene-1-thiol?
The IUPAC name of 1-pyrrolidin-1-ylprop-2-ene-1-thiol (CID 87606252) is 1-pyrrolidin-1-ylprop-2-ene-1-thiol.
What is the SMILES notation for 1-pyrrolidin-1-ylprop-2-ene-1-thiol?
The canonical SMILES for 1-pyrrolidin-1-ylprop-2-ene-1-thiol is C=CC(S)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-ylprop-2-ene-1-thiol?
The InChIKey is KOKHFSCERZPPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-2-7(9)8-5-3-4-6-8/h2,7,9H,1,3-6H2.
What are the key properties of 1-pyrrolidin-1-ylprop-2-ene-1-thiol?
1-pyrrolidin-1-ylprop-2-ene-1-thiol has a molecular weight of 143.25 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylprop-2-ene-1-thiol is sourced from PubChem (CID 87606252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).