[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methanethiol

C9H7BrN2OS — CID 82160182

IUPAC[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methanethiol
SMILESSCc1nnc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C9H7BrN2OS/c10-7-3-1-6(2-4-7)9-12-11-8(5-14)13-9/h1-4,14H,5H2
InChIKeyMGBNZUMYKMMHJH-UHFFFAOYSA-N
MW271.14 g/mol
LogP2.93
Rot. Bonds2

About [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methanethiol

[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methanethiol (PubChem CID 82160182) has the molecular formula C9H7BrN2OS and a molecular weight of 271.14 g/mol. Its IUPAC name is [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methanethiol.

Molecular Properties

Compound Name[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methanethiol
PubChem CID82160182
Molecular FormulaC9H7BrN2OS
Molecular Weight271.14 g/mol
Exact Mass269.95
IUPAC Name[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methanethiol
SMILESSCc1nnc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C9H7BrN2OS/c10-7-3-1-6(2-4-7)9-12-11-8(5-14)13-9/h1-4,14H,5H2
InChIKeyMGBNZUMYKMMHJH-UHFFFAOYSA-N
XLogP2.93
TPSA38.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 52.93
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-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol
CID 82159231
3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid
CID 82135343
N'-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N'-methylethane-1,2-diamine
CID 62687008
2-[(4-bromophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 18859382
4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,6-dimethylmorpholine
CID 18087170
2-(4-bromophenyl)-5-(quinolin-8-yloxymethyl)-1,3,4-oxadiazole
CID 9320315
1-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]-3-methoxypropan-2-ol
CID 62016169
2-[2-(4-bromophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole
CID 110656038
3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-ethylamino]propan-1-ol
CID 115669583
2-(4-bromophenyl)-5-pentan-3-yl-1,3,4-oxadiazole
CID 71062822
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl-(2,2-difluoroethyl)amino]ethanol
CID 107485432
4-bromo-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 110319786

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methanethiol?
The IUPAC name of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methanethiol (CID 82160182) is [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methanethiol.
What is the SMILES notation for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methanethiol?
The canonical SMILES for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methanethiol is SCc1nnc(-c2ccc(Br)cc2)o1.
What is the InChIKey of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methanethiol?
The InChIKey is MGBNZUMYKMMHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2OS/c10-7-3-1-6(2-4-7)9-12-11-8(5-14)13-9/h1-4,14H,5H2.
What are the key properties of [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methanethiol?
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methanethiol has a molecular weight of 271.14 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methanethiol is sourced from PubChem (CID 82160182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).