1-but-3-enylpiperidine-4-thiol

C9H17NS — CID 164875567

IUPAC1-but-3-enylpiperidine-4-thiol
SMILESC=CCCN1CCC(S)CC1
InChIInChI=1S/C9H17NS/c1-2-3-6-10-7-4-9(11)5-8-10/h2,9,11H,1,3-8H2
InChIKeyUZGHTNHPADOLDU-UHFFFAOYSA-N
MW171.31 g/mol
LogP1.96
Rot. Bonds3

About 1-but-3-enylpiperidine-4-thiol

1-but-3-enylpiperidine-4-thiol (PubChem CID 164875567) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 1-but-3-enylpiperidine-4-thiol.

Molecular Properties

Compound Name1-but-3-enylpiperidine-4-thiol
PubChem CID164875567
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name1-but-3-enylpiperidine-4-thiol
SMILESC=CCCN1CCC(S)CC1
InChIInChI=1S/C9H17NS/c1-2-3-6-10-7-4-9(11)5-8-10/h2,9,11H,1,3-8H2
InChIKeyUZGHTNHPADOLDU-UHFFFAOYSA-N
XLogP1.96
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 51.96
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-but-3-enylpiperidine-4-thiol?
The IUPAC name of 1-but-3-enylpiperidine-4-thiol (CID 164875567) is 1-but-3-enylpiperidine-4-thiol.
What is the SMILES notation for 1-but-3-enylpiperidine-4-thiol?
The canonical SMILES for 1-but-3-enylpiperidine-4-thiol is C=CCCN1CCC(S)CC1.
What is the InChIKey of 1-but-3-enylpiperidine-4-thiol?
The InChIKey is UZGHTNHPADOLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-2-3-6-10-7-4-9(11)5-8-10/h2,9,11H,1,3-8H2.
What are the key properties of 1-but-3-enylpiperidine-4-thiol?
1-but-3-enylpiperidine-4-thiol has a molecular weight of 171.31 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enylpiperidine-4-thiol is sourced from PubChem (CID 164875567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).