S-(4-fluorophenyl) piperidine-1-carbothioate

C12H14FNOS — CID 135024913

IUPACS-(4-fluorophenyl) piperidine-1-carbothioate
SMILESO=C(Sc1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C12H14FNOS/c13-10-4-6-11(7-5-10)16-12(15)14-8-2-1-3-9-14/h4-7H,1-3,8-9H2
InChIKeyNEGREIGXASDQMS-UHFFFAOYSA-N
MW239.31 g/mol
LogP3.52
Rot. Bonds1

About S-(4-fluorophenyl) piperidine-1-carbothioate

S-(4-fluorophenyl) piperidine-1-carbothioate (PubChem CID 135024913) has the molecular formula C12H14FNOS and a molecular weight of 239.31 g/mol. Its IUPAC name is S-(4-fluorophenyl) piperidine-1-carbothioate.

Molecular Properties

Compound NameS-(4-fluorophenyl) piperidine-1-carbothioate
PubChem CID135024913
Molecular FormulaC12H14FNOS
Molecular Weight239.31 g/mol
Exact Mass239.08
IUPAC NameS-(4-fluorophenyl) piperidine-1-carbothioate
SMILESO=C(Sc1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C12H14FNOS/c13-10-4-6-11(7-5-10)16-12(15)14-8-2-1-3-9-14/h4-7H,1-3,8-9H2
InChIKeyNEGREIGXASDQMS-UHFFFAOYSA-N
XLogP3.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(4-fluorophenyl) piperidine-1-carbothioate?
The IUPAC name of S-(4-fluorophenyl) piperidine-1-carbothioate (CID 135024913) is S-(4-fluorophenyl) piperidine-1-carbothioate.
What is the SMILES notation for S-(4-fluorophenyl) piperidine-1-carbothioate?
The canonical SMILES for S-(4-fluorophenyl) piperidine-1-carbothioate is O=C(Sc1ccc(F)cc1)N1CCCCC1.
What is the InChIKey of S-(4-fluorophenyl) piperidine-1-carbothioate?
The InChIKey is NEGREIGXASDQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNOS/c13-10-4-6-11(7-5-10)16-12(15)14-8-2-1-3-9-14/h4-7H,1-3,8-9H2.
What are the key properties of S-(4-fluorophenyl) piperidine-1-carbothioate?
S-(4-fluorophenyl) piperidine-1-carbothioate has a molecular weight of 239.31 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-fluorophenyl) piperidine-1-carbothioate is sourced from PubChem (CID 135024913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).