(E)-4-(4-fluoropiperidin-1-yl)but-2-ene-1-thiol

C9H16FNS — CID 164657790

IUPAC(E)-4-(4-fluoropiperidin-1-yl)but-2-ene-1-thiol
SMILESFC1CCN(C/C=C/CS)CC1
InChIInChI=1S/C9H16FNS/c10-9-3-6-11(7-4-9)5-1-2-8-12/h1-2,9,12H,3-8H2/b2-1+
InChIKeyOGJCRKFMTARGRJ-OWOJBTEDSA-N
MW189.30 g/mol
LogP1.91
Rot. Bonds3

About (E)-4-(4-fluoropiperidin-1-yl)but-2-ene-1-thiol

(E)-4-(4-fluoropiperidin-1-yl)but-2-ene-1-thiol (PubChem CID 164657790) has the molecular formula C9H16FNS and a molecular weight of 189.30 g/mol. Its IUPAC name is (E)-4-(4-fluoropiperidin-1-yl)but-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-4-(4-fluoropiperidin-1-yl)but-2-ene-1-thiol
PubChem CID164657790
Molecular FormulaC9H16FNS
Molecular Weight189.30 g/mol
Exact Mass189.10
IUPAC Name(E)-4-(4-fluoropiperidin-1-yl)but-2-ene-1-thiol
SMILESFC1CCN(C/C=C/CS)CC1
InChIInChI=1S/C9H16FNS/c10-9-3-6-11(7-4-9)5-1-2-8-12/h1-2,9,12H,3-8H2/b2-1+
InChIKeyOGJCRKFMTARGRJ-OWOJBTEDSA-N
XLogP1.91
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 51.91
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 (E)-4-(4-fluoropiperidin-1-yl)but-2-ene-1-thiol?
The IUPAC name of (E)-4-(4-fluoropiperidin-1-yl)but-2-ene-1-thiol (CID 164657790) is (E)-4-(4-fluoropiperidin-1-yl)but-2-ene-1-thiol.
What is the SMILES notation for (E)-4-(4-fluoropiperidin-1-yl)but-2-ene-1-thiol?
The canonical SMILES for (E)-4-(4-fluoropiperidin-1-yl)but-2-ene-1-thiol is FC1CCN(C/C=C/CS)CC1.
What is the InChIKey of (E)-4-(4-fluoropiperidin-1-yl)but-2-ene-1-thiol?
The InChIKey is OGJCRKFMTARGRJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H16FNS/c10-9-3-6-11(7-4-9)5-1-2-8-12/h1-2,9,12H,3-8H2/b2-1+.
What are the key properties of (E)-4-(4-fluoropiperidin-1-yl)but-2-ene-1-thiol?
(E)-4-(4-fluoropiperidin-1-yl)but-2-ene-1-thiol has a molecular weight of 189.30 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-fluoropiperidin-1-yl)but-2-ene-1-thiol is sourced from PubChem (CID 164657790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).