2-(bromomethyl)-6-methylsulfanyl-1,3-benzoxazole

C9H8BrNOS — CID 118808916

IUPAC2-(bromomethyl)-6-methylsulfanyl-1,3-benzoxazole
SMILESCSc1ccc2nc(CBr)oc2c1
InChIInChI=1S/C9H8BrNOS/c1-13-6-2-3-7-8(4-6)12-9(5-10)11-7/h2-4H,5H2,1H3
InChIKeyYBBOZCKFEBCQBK-UHFFFAOYSA-N
MW258.14 g/mol
LogP3.44
Rot. Bonds2

About 2-(bromomethyl)-6-methylsulfanyl-1,3-benzoxazole

2-(bromomethyl)-6-methylsulfanyl-1,3-benzoxazole (PubChem CID 118808916) has the molecular formula C9H8BrNOS and a molecular weight of 258.14 g/mol. Its IUPAC name is 2-(bromomethyl)-6-methylsulfanyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(bromomethyl)-6-methylsulfanyl-1,3-benzoxazole
PubChem CID118808916
Molecular FormulaC9H8BrNOS
Molecular Weight258.14 g/mol
Exact Mass256.95
IUPAC Name2-(bromomethyl)-6-methylsulfanyl-1,3-benzoxazole
SMILESCSc1ccc2nc(CBr)oc2c1
InChIInChI=1S/C9H8BrNOS/c1-13-6-2-3-7-8(4-6)12-9(5-10)11-7/h2-4H,5H2,1H3
InChIKeyYBBOZCKFEBCQBK-UHFFFAOYSA-N
XLogP3.44
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-5-methylsulfanyl-1,3-benzoxazole
CID 131029020
[6-(bromomethyl)-1,3-benzoxazol-2-yl]methanamine
CID 118825667
6-(bromomethyl)-2-butyl-1,3-benzoxazole
CID 146453858
6-methyl-2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethyl]-1,3-benzoxazole
CID 656381
2-methylsulfanyl-6-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 119007378
2-(bromomethyl)-1,3-benzoxazole-5-carbaldehyde
CID 118831518
(6-methyl-1,3-benzoxazol-2-yl)methanol
CID 83383747
(6-bromo-1,3-benzoxazol-2-yl)methanol
CID 119031268
2-(bromomethyl)-5-butoxy-1,3-benzoxazole
CID 89057547
methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate
CID 19917455
2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357823
2-ethoxy-5-methylsulfanyl-1,3-benzoxazole
CID 130894860

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-6-methylsulfanyl-1,3-benzoxazole?
The IUPAC name of 2-(bromomethyl)-6-methylsulfanyl-1,3-benzoxazole (CID 118808916) is 2-(bromomethyl)-6-methylsulfanyl-1,3-benzoxazole.
What is the SMILES notation for 2-(bromomethyl)-6-methylsulfanyl-1,3-benzoxazole?
The canonical SMILES for 2-(bromomethyl)-6-methylsulfanyl-1,3-benzoxazole is CSc1ccc2nc(CBr)oc2c1.
What is the InChIKey of 2-(bromomethyl)-6-methylsulfanyl-1,3-benzoxazole?
The InChIKey is YBBOZCKFEBCQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNOS/c1-13-6-2-3-7-8(4-6)12-9(5-10)11-7/h2-4H,5H2,1H3.
What are the key properties of 2-(bromomethyl)-6-methylsulfanyl-1,3-benzoxazole?
2-(bromomethyl)-6-methylsulfanyl-1,3-benzoxazole has a molecular weight of 258.14 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-6-methylsulfanyl-1,3-benzoxazole is sourced from PubChem (CID 118808916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).