6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one

C15H12BrNO2S — CID 79206387

IUPAC6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESCSc1ccc(C(Br)c2ccc3[nH]c(=O)oc3c2)cc1
InChIInChI=1S/C15H12BrNO2S/c1-20-11-5-2-9(3-6-11)14(16)10-4-7-12-13(8-10)19-15(18)17-12/h2-8,14H,1H3,(H,17,18)
InChIKeyIWCMHFLPLLEUMI-UHFFFAOYSA-N
MW350.24 g/mol
LogP4.33
Rot. Bonds3

About 6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one

6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 79206387) has the molecular formula C15H12BrNO2S and a molecular weight of 350.24 g/mol. Its IUPAC name is 6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID79206387
Molecular FormulaC15H12BrNO2S
Molecular Weight350.24 g/mol
Exact Mass348.98
IUPAC Name6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESCSc1ccc(C(Br)c2ccc3[nH]c(=O)oc3c2)cc1
InChIInChI=1S/C15H12BrNO2S/c1-20-11-5-2-9(3-6-11)14(16)10-4-7-12-13(8-10)19-15(18)17-12/h2-8,14H,1H3,(H,17,18)
InChIKeyIWCMHFLPLLEUMI-UHFFFAOYSA-N
XLogP4.33
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one (CID 79206387) is 6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one is CSc1ccc(C(Br)c2ccc3[nH]c(=O)oc3c2)cc1.
What is the InChIKey of 6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is IWCMHFLPLLEUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2S/c1-20-11-5-2-9(3-6-11)14(16)10-4-7-12-13(8-10)19-15(18)17-12/h2-8,14H,1H3,(H,17,18).
What are the key properties of 6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one?
6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 350.24 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 79206387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).