(E)-4-(4,4-difluoropiperidin-1-yl)but-2-ene-1-thiol

C9H15F2NS — CID 164645636

IUPAC(E)-4-(4,4-difluoropiperidin-1-yl)but-2-ene-1-thiol
SMILESFC1(F)CCN(C/C=C/CS)CC1
InChIInChI=1S/C9H15F2NS/c10-9(11)3-6-12(7-4-9)5-1-2-8-13/h1-2,13H,3-8H2/b2-1+
InChIKeyIBXPWJTUCLZHFU-OWOJBTEDSA-N
MW207.29 g/mol
LogP2.20
Rot. Bonds3

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

(E)-4-(4,4-difluoropiperidin-1-yl)but-2-ene-1-thiol (PubChem CID 164645636) has the molecular formula C9H15F2NS and a molecular weight of 207.29 g/mol. Its IUPAC name is (E)-4-(4,4-difluoropiperidin-1-yl)but-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-4-(4,4-difluoropiperidin-1-yl)but-2-ene-1-thiol
PubChem CID164645636
Molecular FormulaC9H15F2NS
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name(E)-4-(4,4-difluoropiperidin-1-yl)but-2-ene-1-thiol
SMILESFC1(F)CCN(C/C=C/CS)CC1
InChIInChI=1S/C9H15F2NS/c10-9(11)3-6-12(7-4-9)5-1-2-8-13/h1-2,13H,3-8H2/b2-1+
InChIKeyIBXPWJTUCLZHFU-OWOJBTEDSA-N
XLogP2.20
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 52.20
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'}

Analyze (E)-4-(4,4-difluoropiperidin-1-yl)but-2-ene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4,4-difluoropiperidin-1-yl)but-2-ene-1-thiol?
The IUPAC name of (E)-4-(4,4-difluoropiperidin-1-yl)but-2-ene-1-thiol (CID 164645636) is (E)-4-(4,4-difluoropiperidin-1-yl)but-2-ene-1-thiol.
What is the SMILES notation for (E)-4-(4,4-difluoropiperidin-1-yl)but-2-ene-1-thiol?
The canonical SMILES for (E)-4-(4,4-difluoropiperidin-1-yl)but-2-ene-1-thiol is FC1(F)CCN(C/C=C/CS)CC1.
What is the InChIKey of (E)-4-(4,4-difluoropiperidin-1-yl)but-2-ene-1-thiol?
The InChIKey is IBXPWJTUCLZHFU-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H15F2NS/c10-9(11)3-6-12(7-4-9)5-1-2-8-13/h1-2,13H,3-8H2/b2-1+.
What are the key properties of (E)-4-(4,4-difluoropiperidin-1-yl)but-2-ene-1-thiol?
(E)-4-(4,4-difluoropiperidin-1-yl)but-2-ene-1-thiol has a molecular weight of 207.29 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4,4-difluoropiperidin-1-yl)but-2-ene-1-thiol is sourced from PubChem (CID 164645636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).