4-(2-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)piperidine-3-carbonitrile

C18H12ClF3N2O2S2 — CID 4548512

IUPAC4-(2-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)piperidine-3-carbonitrile
SMILESN#CC1C(=S)NC(O)(C(F)(F)F)C(C(=O)c2cccs2)C1c1ccccc1Cl
InChIInChI=1S/C18H12ClF3N2O2S2/c19-11-5-2-1-4-9(11)13-10(8-23)16(27)24-17(26,18(20,21)22)14(13)15(25)12-6-3-7-28-12/h1-7,10,13-14,26H,(H,24,27)
InChIKeyJKTZYJDKQPAJJF-UHFFFAOYSA-N
MW444.89 g/mol
LogP4.31
Rot. Bonds3

About 4-(2-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)piperidine-3-carbonitrile

4-(2-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)piperidine-3-carbonitrile (PubChem CID 4548512) has the molecular formula C18H12ClF3N2O2S2 and a molecular weight of 444.89 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)piperidine-3-carbonitrile.

Molecular Properties

Compound Name4-(2-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)piperidine-3-carbonitrile
PubChem CID4548512
Molecular FormulaC18H12ClF3N2O2S2
Molecular Weight444.89 g/mol
Exact Mass444.00
IUPAC Name4-(2-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)piperidine-3-carbonitrile
SMILESN#CC1C(=S)NC(O)(C(F)(F)F)C(C(=O)c2cccs2)C1c1ccccc1Cl
InChIInChI=1S/C18H12ClF3N2O2S2/c19-11-5-2-1-4-9(11)13-10(8-23)16(27)24-17(26,18(20,21)22)14(13)15(25)12-6-3-7-28-12/h1-7,10,13-14,26H,(H,24,27)
InChIKeyJKTZYJDKQPAJJF-UHFFFAOYSA-N
XLogP4.31
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)piperidine-3-carbonitrile?
The IUPAC name of 4-(2-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)piperidine-3-carbonitrile (CID 4548512) is 4-(2-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)piperidine-3-carbonitrile.
What is the SMILES notation for 4-(2-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)piperidine-3-carbonitrile?
The canonical SMILES for 4-(2-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)piperidine-3-carbonitrile is N#CC1C(=S)NC(O)(C(F)(F)F)C(C(=O)c2cccs2)C1c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)piperidine-3-carbonitrile?
The InChIKey is JKTZYJDKQPAJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O2S2/c19-11-5-2-1-4-9(11)13-10(8-23)16(27)24-17(26,18(20,21)22)14(13)15(25)12-6-3-7-28-12/h1-7,10,13-14,26H,(H,24,27).
What are the key properties of 4-(2-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)piperidine-3-carbonitrile?
4-(2-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)piperidine-3-carbonitrile has a molecular weight of 444.89 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-6-hydroxy-2-sulfanylidene-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)piperidine-3-carbonitrile is sourced from PubChem (CID 4548512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).