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

C19H21NO5S2 — CID 2248850

IUPAC[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO5S2/c1-14-3-6-16(7-4-14)27(21,22)25-17-8-5-15(13-18(17)23-2)19(26)20-9-11-24-12-10-20/h3-8,13H,9-12H2,1-2H3
InChIKeyKIZGPZSKZWFHQX-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.78
Rot. Bonds5

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

[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 2248850) has the molecular formula C19H21NO5S2 and a molecular weight of 407.51 g/mol. Its IUPAC name is [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate
PubChem CID2248850
Molecular FormulaC19H21NO5S2
Molecular Weight407.51 g/mol
Exact Mass407.09
IUPAC Name[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO5S2/c1-14-3-6-16(7-4-14)27(21,22)25-17-8-5-15(13-18(17)23-2)19(26)20-9-11-24-12-10-20/h3-8,13H,9-12H2,1-2H3
InChIKeyKIZGPZSKZWFHQX-UHFFFAOYSA-N
XLogP2.78
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.78
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-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate (CID 2248850) is [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate is COc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is KIZGPZSKZWFHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S2/c1-14-3-6-16(7-4-14)27(21,22)25-17-8-5-15(13-18(17)23-2)19(26)20-9-11-24-12-10-20/h3-8,13H,9-12H2,1-2H3.
What are the key properties of [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate?
[2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 407.51 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2248850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).