[2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-bromobenzenesulfonate

C20H22BrNO4S2 — CID 2174694

IUPAC[2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-bromobenzenesulfonate
SMILESCCOc1cc(C(=S)N2CCCCC2)ccc1OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrNO4S2/c1-2-25-19-14-15(20(27)22-12-4-3-5-13-22)6-11-18(19)26-28(23,24)17-9-7-16(21)8-10-17/h6-11,14H,2-5,12-13H2,1H3
InChIKeyZEFZAINIMWKIDF-UHFFFAOYSA-N
MW484.44 g/mol
LogP4.78
Rot. Bonds6

About [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-bromobenzenesulfonate

[2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-bromobenzenesulfonate (PubChem CID 2174694) has the molecular formula C20H22BrNO4S2 and a molecular weight of 484.44 g/mol. Its IUPAC name is [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-bromobenzenesulfonate
PubChem CID2174694
Molecular FormulaC20H22BrNO4S2
Molecular Weight484.44 g/mol
Exact Mass483.02
IUPAC Name[2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-bromobenzenesulfonate
SMILESCCOc1cc(C(=S)N2CCCCC2)ccc1OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrNO4S2/c1-2-25-19-14-15(20(27)22-12-4-3-5-13-22)6-11-18(19)26-28(23,24)17-9-7-16(21)8-10-17/h6-11,14H,2-5,12-13H2,1H3
InChIKeyZEFZAINIMWKIDF-UHFFFAOYSA-N
XLogP4.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-bromobenzenesulfonate?
The IUPAC name of [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-bromobenzenesulfonate (CID 2174694) is [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-bromobenzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-bromobenzenesulfonate?
The canonical SMILES for [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-bromobenzenesulfonate is CCOc1cc(C(=S)N2CCCCC2)ccc1OS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-bromobenzenesulfonate?
The InChIKey is ZEFZAINIMWKIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4S2/c1-2-25-19-14-15(20(27)22-12-4-3-5-13-22)6-11-18(19)26-28(23,24)17-9-7-16(21)8-10-17/h6-11,14H,2-5,12-13H2,1H3.
What are the key properties of [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-bromobenzenesulfonate?
[2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-bromobenzenesulfonate has a molecular weight of 484.44 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-bromobenzenesulfonate is sourced from PubChem (CID 2174694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).