[3-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate

C18H19NO5S2 — CID 2271720

IUPAC[3-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cccc(C(=S)N3CCOCC3)c2)cc1
InChIInChI=1S/C18H19NO5S2/c1-22-15-5-7-17(8-6-15)26(20,21)24-16-4-2-3-14(13-16)18(25)19-9-11-23-12-10-19/h2-8,13H,9-12H2,1H3
InChIKeyAYCMQAXSSYRION-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.47
Rot. Bonds5

About [3-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate

[3-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate (PubChem CID 2271720) has the molecular formula C18H19NO5S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is [3-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[3-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate
PubChem CID2271720
Molecular FormulaC18H19NO5S2
Molecular Weight393.49 g/mol
Exact Mass393.07
IUPAC Name[3-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cccc(C(=S)N3CCOCC3)c2)cc1
InChIInChI=1S/C18H19NO5S2/c1-22-15-5-7-17(8-6-15)26(20,21)24-16-4-2-3-14(13-16)18(25)19-9-11-23-12-10-19/h2-8,13H,9-12H2,1H3
InChIKeyAYCMQAXSSYRION-UHFFFAOYSA-N
XLogP2.47
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.47
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 [3-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [3-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate (CID 2271720) is [3-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [3-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [3-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2cccc(C(=S)N3CCOCC3)c2)cc1.
What is the InChIKey of [3-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate?
The InChIKey is AYCMQAXSSYRION-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S2/c1-22-15-5-7-17(8-6-15)26(20,21)24-16-4-2-3-14(13-16)18(25)19-9-11-23-12-10-19/h2-8,13H,9-12H2,1H3.
What are the key properties of [3-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate?
[3-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate has a molecular weight of 393.49 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(morpholine-4-carbothioyl)phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 2271720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).