[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-bromobenzenesulfonate

C19H20BrNO5S2 — CID 2175294

IUPAC[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-bromobenzenesulfonate
SMILESCCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H20BrNO5S2/c1-2-25-18-13-14(19(27)21-9-11-24-12-10-21)3-8-17(18)26-28(22,23)16-6-4-15(20)5-7-16/h3-8,13H,2,9-12H2,1H3
InChIKeyUPDRKRTUKJBDCA-UHFFFAOYSA-N
MW486.41 g/mol
LogP3.62
Rot. Bonds6

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

[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-bromobenzenesulfonate (PubChem CID 2175294) has the molecular formula C19H20BrNO5S2 and a molecular weight of 486.41 g/mol. Its IUPAC name is [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-bromobenzenesulfonate
PubChem CID2175294
Molecular FormulaC19H20BrNO5S2
Molecular Weight486.41 g/mol
Exact Mass485.00
IUPAC Name[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-bromobenzenesulfonate
SMILESCCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H20BrNO5S2/c1-2-25-18-13-14(19(27)21-9-11-24-12-10-21)3-8-17(18)26-28(22,23)16-6-4-15(20)5-7-16/h3-8,13H,2,9-12H2,1H3
InChIKeyUPDRKRTUKJBDCA-UHFFFAOYSA-N
XLogP3.62
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(morpholine-4-carbothioyl)phenyl] 4-bromobenzenesulfonate?
The IUPAC name of [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-bromobenzenesulfonate (CID 2175294) is [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-bromobenzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-bromobenzenesulfonate?
The canonical SMILES for [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-bromobenzenesulfonate is CCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-bromobenzenesulfonate?
The InChIKey is UPDRKRTUKJBDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO5S2/c1-2-25-18-13-14(19(27)21-9-11-24-12-10-21)3-8-17(18)26-28(22,23)16-6-4-15(20)5-7-16/h3-8,13H,2,9-12H2,1H3.
What are the key properties of [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-bromobenzenesulfonate?
[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-bromobenzenesulfonate has a molecular weight of 486.41 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-bromobenzenesulfonate is sourced from PubChem (CID 2175294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).