[5-(5-bromo-2-methoxyphenyl)-1,2-oxazol-3-yl]methanethiol

C11H10BrNO2S — CID 82160263

IUPAC[5-(5-bromo-2-methoxyphenyl)-1,2-oxazol-3-yl]methanethiol
SMILESCOc1ccc(Br)cc1-c1cc(CS)no1
InChIInChI=1S/C11H10BrNO2S/c1-14-10-3-2-7(12)4-9(10)11-5-8(6-16)13-15-11/h2-5,16H,6H2,1H3
InChIKeyIWDXOEGEZZBBJS-UHFFFAOYSA-N
MW300.18 g/mol
LogP3.54
Rot. Bonds3

About [5-(5-bromo-2-methoxyphenyl)-1,2-oxazol-3-yl]methanethiol

[5-(5-bromo-2-methoxyphenyl)-1,2-oxazol-3-yl]methanethiol (PubChem CID 82160263) has the molecular formula C11H10BrNO2S and a molecular weight of 300.18 g/mol. Its IUPAC name is [5-(5-bromo-2-methoxyphenyl)-1,2-oxazol-3-yl]methanethiol.

Molecular Properties

Compound Name[5-(5-bromo-2-methoxyphenyl)-1,2-oxazol-3-yl]methanethiol
PubChem CID82160263
Molecular FormulaC11H10BrNO2S
Molecular Weight300.18 g/mol
Exact Mass298.96
IUPAC Name[5-(5-bromo-2-methoxyphenyl)-1,2-oxazol-3-yl]methanethiol
SMILESCOc1ccc(Br)cc1-c1cc(CS)no1
InChIInChI=1S/C11H10BrNO2S/c1-14-10-3-2-7(12)4-9(10)11-5-8(6-16)13-15-11/h2-5,16H,6H2,1H3
InChIKeyIWDXOEGEZZBBJS-UHFFFAOYSA-N
XLogP3.54
TPSA35.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[5-(5-fluoro-2-methoxyphenyl)-1,2-oxazol-3-yl]methanamine
CID 82472973
[5-(2-fluoro-6-methoxyphenyl)-1,2-oxazol-3-yl]methanethiol
CID 165472079
[5-(5-tert-butyl-2-methoxyphenyl)-1,2-oxazol-3-yl]methanol
CID 82049731
[5-(2-methylphenyl)-1,2-oxazol-3-yl]methanethiol
CID 165479825
2-[5-(2-methoxy-5-propan-2-ylphenyl)-1,2-oxazol-3-yl]ethanamine
CID 96665567
2-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]-N-methylethanamine
CID 116888128
3-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-1-amine
CID 116888272
3-(5-bromo-2-methoxyphenyl)-5-propyl-1,2-oxazole
CID 152764725
5-(5-bromo-2-methoxyphenyl)-4-propan-2-yl-1,2-oxazol-3-amine
CID 112742090
[2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]methanethiol
CID 116889454
3-(5-bromo-2-methoxyphenyl)-4-methyl-1,2-oxazol-5-amine
CID 82134756
N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 60671972

Frequently Asked Questions

What is the IUPAC name of [5-(5-bromo-2-methoxyphenyl)-1,2-oxazol-3-yl]methanethiol?
The IUPAC name of [5-(5-bromo-2-methoxyphenyl)-1,2-oxazol-3-yl]methanethiol (CID 82160263) is [5-(5-bromo-2-methoxyphenyl)-1,2-oxazol-3-yl]methanethiol.
What is the SMILES notation for [5-(5-bromo-2-methoxyphenyl)-1,2-oxazol-3-yl]methanethiol?
The canonical SMILES for [5-(5-bromo-2-methoxyphenyl)-1,2-oxazol-3-yl]methanethiol is COc1ccc(Br)cc1-c1cc(CS)no1.
What is the InChIKey of [5-(5-bromo-2-methoxyphenyl)-1,2-oxazol-3-yl]methanethiol?
The InChIKey is IWDXOEGEZZBBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2S/c1-14-10-3-2-7(12)4-9(10)11-5-8(6-16)13-15-11/h2-5,16H,6H2,1H3.
What are the key properties of [5-(5-bromo-2-methoxyphenyl)-1,2-oxazol-3-yl]methanethiol?
[5-(5-bromo-2-methoxyphenyl)-1,2-oxazol-3-yl]methanethiol has a molecular weight of 300.18 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-bromo-2-methoxyphenyl)-1,2-oxazol-3-yl]methanethiol is sourced from PubChem (CID 82160263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).