4-(4-isothiocyanatophenyl)sulfonylmorpholine

C11H12N2O3S2 — CID 3725513

IUPAC4-(4-isothiocyanatophenyl)sulfonylmorpholine
SMILESO=S(=O)(c1ccc(N=C=S)cc1)N1CCOCC1
InChIInChI=1S/C11H12N2O3S2/c14-18(15,13-5-7-16-8-6-13)11-3-1-10(2-4-11)12-9-17/h1-4H,5-8H2
InChIKeyUXOOJOCKROBTEH-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.44
Rot. Bonds3

About 4-(4-isothiocyanatophenyl)sulfonylmorpholine

4-(4-isothiocyanatophenyl)sulfonylmorpholine (PubChem CID 3725513) has the molecular formula C11H12N2O3S2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-(4-isothiocyanatophenyl)sulfonylmorpholine.

Molecular Properties

Compound Name4-(4-isothiocyanatophenyl)sulfonylmorpholine
PubChem CID3725513
Molecular FormulaC11H12N2O3S2
Molecular Weight284.36 g/mol
Exact Mass284.03
IUPAC Name4-(4-isothiocyanatophenyl)sulfonylmorpholine
SMILESO=S(=O)(c1ccc(N=C=S)cc1)N1CCOCC1
InChIInChI=1S/C11H12N2O3S2/c14-18(15,13-5-7-16-8-6-13)11-3-1-10(2-4-11)12-9-17/h1-4H,5-8H2
InChIKeyUXOOJOCKROBTEH-UHFFFAOYSA-N
XLogP1.44
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-isothiocyanatophenyl)sulfonylmorpholine?
The IUPAC name of 4-(4-isothiocyanatophenyl)sulfonylmorpholine (CID 3725513) is 4-(4-isothiocyanatophenyl)sulfonylmorpholine.
What is the SMILES notation for 4-(4-isothiocyanatophenyl)sulfonylmorpholine?
The canonical SMILES for 4-(4-isothiocyanatophenyl)sulfonylmorpholine is O=S(=O)(c1ccc(N=C=S)cc1)N1CCOCC1.
What is the InChIKey of 4-(4-isothiocyanatophenyl)sulfonylmorpholine?
The InChIKey is UXOOJOCKROBTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S2/c14-18(15,13-5-7-16-8-6-13)11-3-1-10(2-4-11)12-9-17/h1-4H,5-8H2.
What are the key properties of 4-(4-isothiocyanatophenyl)sulfonylmorpholine?
4-(4-isothiocyanatophenyl)sulfonylmorpholine has a molecular weight of 284.36 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-isothiocyanatophenyl)sulfonylmorpholine is sourced from PubChem (CID 3725513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).