2-(9-bromononylsulfanyl)-1,3-benzoxazole

C16H22BrNOS — CID 105343447

IUPAC2-(9-bromononylsulfanyl)-1,3-benzoxazole
SMILESBrCCCCCCCCCSc1nc2ccccc2o1
InChIInChI=1S/C16H22BrNOS/c17-12-8-4-2-1-3-5-9-13-20-16-18-14-10-6-7-11-15(14)19-16/h6-7,10-11H,1-5,8-9,12-13H2
InChIKeyLGJVNYOEAHKHHV-UHFFFAOYSA-N
MW356.33 g/mol
LogP6.05
Rot. Bonds10

About 2-(9-bromononylsulfanyl)-1,3-benzoxazole

2-(9-bromononylsulfanyl)-1,3-benzoxazole (PubChem CID 105343447) has the molecular formula C16H22BrNOS and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-(9-bromononylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(9-bromononylsulfanyl)-1,3-benzoxazole
PubChem CID105343447
Molecular FormulaC16H22BrNOS
Molecular Weight356.33 g/mol
Exact Mass355.06
IUPAC Name2-(9-bromononylsulfanyl)-1,3-benzoxazole
SMILESBrCCCCCCCCCSc1nc2ccccc2o1
InChIInChI=1S/C16H22BrNOS/c17-12-8-4-2-1-3-5-9-13-20-16-18-14-10-6-7-11-15(14)19-16/h6-7,10-11H,1-5,8-9,12-13H2
InChIKeyLGJVNYOEAHKHHV-UHFFFAOYSA-N
XLogP6.05
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.33
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-(1,3-benzoxazol-2-ylsulfanyl)nonane-1-thiol
CID 105344726
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
CID 61386489
2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
CID 69292158
3-(1,3-benzoxazol-2-ylsulfanyl)propanal
CID 54119103
6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one
CID 104623359
2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3-benzoxazole
CID 9006339
4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline
CID 43174518
2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine
CID 53211552
1-(1,3-benzoxazol-2-ylsulfanyl)-N,N-dimethylmethanamine
CID 119085238
3-(aminomethyl)-6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-ol
CID 106811625
2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)butanenitrile
CID 63054077

Frequently Asked Questions

What is the IUPAC name of 2-(9-bromononylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 2-(9-bromononylsulfanyl)-1,3-benzoxazole (CID 105343447) is 2-(9-bromononylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(9-bromononylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 2-(9-bromononylsulfanyl)-1,3-benzoxazole is BrCCCCCCCCCSc1nc2ccccc2o1.
What is the InChIKey of 2-(9-bromononylsulfanyl)-1,3-benzoxazole?
The InChIKey is LGJVNYOEAHKHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNOS/c17-12-8-4-2-1-3-5-9-13-20-16-18-14-10-6-7-11-15(14)19-16/h6-7,10-11H,1-5,8-9,12-13H2.
What are the key properties of 2-(9-bromononylsulfanyl)-1,3-benzoxazole?
2-(9-bromononylsulfanyl)-1,3-benzoxazole has a molecular weight of 356.33 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-bromononylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 105343447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).