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

C20H23NO5S2 — CID 2267426

IUPAC[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO5S2/c1-3-25-19-14-16(20(27)21-10-12-24-13-11-21)6-9-18(19)26-28(22,23)17-7-4-15(2)5-8-17/h4-9,14H,3,10-13H2,1-2H3
InChIKeyXHIXFDTXAVGCSA-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.17
Rot. Bonds6

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

[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 2267426) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate
PubChem CID2267426
Molecular FormulaC20H23NO5S2
Molecular Weight421.54 g/mol
Exact Mass421.10
IUPAC Name[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate
SMILESCCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO5S2/c1-3-25-19-14-16(20(27)21-10-12-24-13-11-21)6-9-18(19)26-28(22,23)17-7-4-15(2)5-8-17/h4-9,14H,3,10-13H2,1-2H3
InChIKeyXHIXFDTXAVGCSA-UHFFFAOYSA-N
XLogP3.17
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.17
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-methylbenzenesulfonate?
The IUPAC name of [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate (CID 2267426) is [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate is CCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is XHIXFDTXAVGCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S2/c1-3-25-19-14-16(20(27)21-10-12-24-13-11-21)6-9-18(19)26-28(22,23)17-7-4-15(2)5-8-17/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of [2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate?
[2-ethoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 421.54 g/mol, XLogP of 3.17, 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-methylbenzenesulfonate is sourced from PubChem (CID 2267426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).