(2S,6R)-4-(5-bromo-4-isocyano-1,3-thiazol-2-yl)-2,6-dimethylmorpholine

C10H12BrN3OS — CID 88917394

IUPAC(2S,6R)-4-(5-bromo-4-isocyano-1,3-thiazol-2-yl)-2,6-dimethylmorpholine
SMILES[C-]#[N+]c1nc(N2C[C@@H](C)O[C@@H](C)C2)sc1Br
InChIInChI=1S/C10H12BrN3OS/c1-6-4-14(5-7(2)15-6)10-13-9(12-3)8(11)16-10/h6-7H,4-5H2,1-2H3/t6-,7+
InChIKeyYYVSUHXQHVIITQ-KNVOCYPGSA-N
MW302.20 g/mol
LogP3.07
Rot. Bonds1

About (2S,6R)-4-(5-bromo-4-isocyano-1,3-thiazol-2-yl)-2,6-dimethylmorpholine

(2S,6R)-4-(5-bromo-4-isocyano-1,3-thiazol-2-yl)-2,6-dimethylmorpholine (PubChem CID 88917394) has the molecular formula C10H12BrN3OS and a molecular weight of 302.20 g/mol. Its IUPAC name is (2S,6R)-4-(5-bromo-4-isocyano-1,3-thiazol-2-yl)-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-(5-bromo-4-isocyano-1,3-thiazol-2-yl)-2,6-dimethylmorpholine
PubChem CID88917394
Molecular FormulaC10H12BrN3OS
Molecular Weight302.20 g/mol
Exact Mass300.99
IUPAC Name(2S,6R)-4-(5-bromo-4-isocyano-1,3-thiazol-2-yl)-2,6-dimethylmorpholine
SMILES[C-]#[N+]c1nc(N2C[C@@H](C)O[C@@H](C)C2)sc1Br
InChIInChI=1S/C10H12BrN3OS/c1-6-4-14(5-7(2)15-6)10-13-9(12-3)8(11)16-10/h6-7H,4-5H2,1-2H3/t6-,7+
InChIKeyYYVSUHXQHVIITQ-KNVOCYPGSA-N
XLogP3.07
TPSA29.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(5-bromo-4-isocyano-1,3-thiazol-2-yl)-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-(5-bromo-4-isocyano-1,3-thiazol-2-yl)-2,6-dimethylmorpholine (CID 88917394) is (2S,6R)-4-(5-bromo-4-isocyano-1,3-thiazol-2-yl)-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-(5-bromo-4-isocyano-1,3-thiazol-2-yl)-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-(5-bromo-4-isocyano-1,3-thiazol-2-yl)-2,6-dimethylmorpholine is [C-]#[N+]c1nc(N2C[C@@H](C)O[C@@H](C)C2)sc1Br.
What is the InChIKey of (2S,6R)-4-(5-bromo-4-isocyano-1,3-thiazol-2-yl)-2,6-dimethylmorpholine?
The InChIKey is YYVSUHXQHVIITQ-KNVOCYPGSA-N. The full InChI is InChI=1S/C10H12BrN3OS/c1-6-4-14(5-7(2)15-6)10-13-9(12-3)8(11)16-10/h6-7H,4-5H2,1-2H3/t6-,7+.
What are the key properties of (2S,6R)-4-(5-bromo-4-isocyano-1,3-thiazol-2-yl)-2,6-dimethylmorpholine?
(2S,6R)-4-(5-bromo-4-isocyano-1,3-thiazol-2-yl)-2,6-dimethylmorpholine has a molecular weight of 302.20 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(5-bromo-4-isocyano-1,3-thiazol-2-yl)-2,6-dimethylmorpholine is sourced from PubChem (CID 88917394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).