2-(3-tert-butylsulfanyl-2-chlorophenyl)-4-isocyano-1,3-oxazole

C14H13ClN2OS — CID 164745719

IUPAC2-(3-tert-butylsulfanyl-2-chlorophenyl)-4-isocyano-1,3-oxazole
SMILES[C-]#[N+]c1coc(-c2cccc(SC(C)(C)C)c2Cl)n1
InChIInChI=1S/C14H13ClN2OS/c1-14(2,3)19-10-7-5-6-9(12(10)15)13-17-11(16-4)8-18-13/h5-8H,1-3H3
InChIKeyJPJQLSNAKLSWHQ-UHFFFAOYSA-N
MW292.79 g/mol
LogP5.44
Rot. Bonds2

About 2-(3-tert-butylsulfanyl-2-chlorophenyl)-4-isocyano-1,3-oxazole

2-(3-tert-butylsulfanyl-2-chlorophenyl)-4-isocyano-1,3-oxazole (PubChem CID 164745719) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is 2-(3-tert-butylsulfanyl-2-chlorophenyl)-4-isocyano-1,3-oxazole.

Molecular Properties

Compound Name2-(3-tert-butylsulfanyl-2-chlorophenyl)-4-isocyano-1,3-oxazole
PubChem CID164745719
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name2-(3-tert-butylsulfanyl-2-chlorophenyl)-4-isocyano-1,3-oxazole
SMILES[C-]#[N+]c1coc(-c2cccc(SC(C)(C)C)c2Cl)n1
InChIInChI=1S/C14H13ClN2OS/c1-14(2,3)19-10-7-5-6-9(12(10)15)13-17-11(16-4)8-18-13/h5-8H,1-3H3
InChIKeyJPJQLSNAKLSWHQ-UHFFFAOYSA-N
XLogP5.44
TPSA30.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.79
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(3-tert-butylsulfanyl-2-chlorophenyl)-4-isocyano-1,3-oxazole?
The IUPAC name of 2-(3-tert-butylsulfanyl-2-chlorophenyl)-4-isocyano-1,3-oxazole (CID 164745719) is 2-(3-tert-butylsulfanyl-2-chlorophenyl)-4-isocyano-1,3-oxazole.
What is the SMILES notation for 2-(3-tert-butylsulfanyl-2-chlorophenyl)-4-isocyano-1,3-oxazole?
The canonical SMILES for 2-(3-tert-butylsulfanyl-2-chlorophenyl)-4-isocyano-1,3-oxazole is [C-]#[N+]c1coc(-c2cccc(SC(C)(C)C)c2Cl)n1.
What is the InChIKey of 2-(3-tert-butylsulfanyl-2-chlorophenyl)-4-isocyano-1,3-oxazole?
The InChIKey is JPJQLSNAKLSWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c1-14(2,3)19-10-7-5-6-9(12(10)15)13-17-11(16-4)8-18-13/h5-8H,1-3H3.
What are the key properties of 2-(3-tert-butylsulfanyl-2-chlorophenyl)-4-isocyano-1,3-oxazole?
2-(3-tert-butylsulfanyl-2-chlorophenyl)-4-isocyano-1,3-oxazole has a molecular weight of 292.79 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylsulfanyl-2-chlorophenyl)-4-isocyano-1,3-oxazole is sourced from PubChem (CID 164745719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).