4-(2-fluoro-4-isocyanatosulfanylphenyl)morpholine

C11H11FN2O2S — CID 102071964

IUPAC4-(2-fluoro-4-isocyanatosulfanylphenyl)morpholine
SMILESO=C=NSc1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C11H11FN2O2S/c12-10-7-9(17-13-8-15)1-2-11(10)14-3-5-16-6-4-14/h1-2,7H,3-6H2
InChIKeyRIIBZDIDWZNSLI-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.01
Rot. Bonds3

About 4-(2-fluoro-4-isocyanatosulfanylphenyl)morpholine

4-(2-fluoro-4-isocyanatosulfanylphenyl)morpholine (PubChem CID 102071964) has the molecular formula C11H11FN2O2S and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-(2-fluoro-4-isocyanatosulfanylphenyl)morpholine.

Molecular Properties

Compound Name4-(2-fluoro-4-isocyanatosulfanylphenyl)morpholine
PubChem CID102071964
Molecular FormulaC11H11FN2O2S
Molecular Weight254.29 g/mol
Exact Mass254.05
IUPAC Name4-(2-fluoro-4-isocyanatosulfanylphenyl)morpholine
SMILESO=C=NSc1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C11H11FN2O2S/c12-10-7-9(17-13-8-15)1-2-11(10)14-3-5-16-6-4-14/h1-2,7H,3-6H2
InChIKeyRIIBZDIDWZNSLI-UHFFFAOYSA-N
XLogP2.01
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluoro-4-propan-2-ylphenyl)morpholine
CID 59216821
CID 158409695
CID 158409695
2-(3-fluoro-4-morpholin-4-ylphenyl)ethanamine
CID 63784903
3-fluoro-4-morpholin-4-ylaniline;4-(2-fluoro-4-nitrophenyl)morpholine
CID 69365394
ethane;N-(3-fluoro-4-morpholin-4-ylphenyl)acetamide
CID 145422161
1-(3-fluoro-4-morpholin-4-ylphenyl)cyclopropane-1-carboxylic acid
CID 117416870
N-ethyl-3-fluoro-4-morpholin-4-ylaniline
CID 123788462
1-(3-fluoro-4-morpholin-4-ylphenyl)butan-1-one
CID 723653
1-(3-fluoro-4-morpholin-4-ylphenyl)-N-(4-morpholin-4-ylphenyl)methanimine
CID 126129820
N-(3-fluoro-4-morpholin-4-ylphenyl)propanamide
CID 144950070
O-[2-(3-fluoro-4-morpholin-4-ylphenyl)ethyl]hydroxylamine
CID 117353426
2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1,1,3,3-tetramethylguanidine
CID 111068321

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-isocyanatosulfanylphenyl)morpholine?
The IUPAC name of 4-(2-fluoro-4-isocyanatosulfanylphenyl)morpholine (CID 102071964) is 4-(2-fluoro-4-isocyanatosulfanylphenyl)morpholine.
What is the SMILES notation for 4-(2-fluoro-4-isocyanatosulfanylphenyl)morpholine?
The canonical SMILES for 4-(2-fluoro-4-isocyanatosulfanylphenyl)morpholine is O=C=NSc1ccc(N2CCOCC2)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-isocyanatosulfanylphenyl)morpholine?
The InChIKey is RIIBZDIDWZNSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2S/c12-10-7-9(17-13-8-15)1-2-11(10)14-3-5-16-6-4-14/h1-2,7H,3-6H2.
What are the key properties of 4-(2-fluoro-4-isocyanatosulfanylphenyl)morpholine?
4-(2-fluoro-4-isocyanatosulfanylphenyl)morpholine has a molecular weight of 254.29 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-isocyanatosulfanylphenyl)morpholine is sourced from PubChem (CID 102071964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).