2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cycloheptan-1-one

C15H15BrN2O2S — CID 42945292

IUPAC2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cycloheptan-1-one
SMILESO=C1CCCCCC1Sc1nnc(-c2cccc(Br)c2)o1
InChIInChI=1S/C15H15BrN2O2S/c16-11-6-4-5-10(9-11)14-17-18-15(20-14)21-13-8-3-1-2-7-12(13)19/h4-6,9,13H,1-3,7-8H2
InChIKeyZXFRTLGIVMSOPB-UHFFFAOYSA-N
MW367.27 g/mol
LogP4.49
Rot. Bonds3

About 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cycloheptan-1-one

2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cycloheptan-1-one (PubChem CID 42945292) has the molecular formula C15H15BrN2O2S and a molecular weight of 367.27 g/mol. Its IUPAC name is 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cycloheptan-1-one
PubChem CID42945292
Molecular FormulaC15H15BrN2O2S
Molecular Weight367.27 g/mol
Exact Mass366.00
IUPAC Name2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cycloheptan-1-one
SMILESO=C1CCCCCC1Sc1nnc(-c2cccc(Br)c2)o1
InChIInChI=1S/C15H15BrN2O2S/c16-11-6-4-5-10(9-11)14-17-18-15(20-14)21-13-8-3-1-2-7-12(13)19/h4-6,9,13H,1-3,7-8H2
InChIKeyZXFRTLGIVMSOPB-UHFFFAOYSA-N
XLogP4.49
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 7417603
(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]cyclohexan-1-one
CID 7861362
(2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 7907124
(2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 2415533
(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 7562624
(2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 7418524
(2R)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 7533310
2-(3-bromophenyl)-5-methylsulfanyl-1,3,4-oxadiazole
CID 82488242
3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]azepan-2-one
CID 42932136
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7594806
(3R)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29137283
(2S)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7594847

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cycloheptan-1-one?
The IUPAC name of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cycloheptan-1-one (CID 42945292) is 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cycloheptan-1-one.
What is the SMILES notation for 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cycloheptan-1-one?
The canonical SMILES for 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cycloheptan-1-one is O=C1CCCCCC1Sc1nnc(-c2cccc(Br)c2)o1.
What is the InChIKey of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cycloheptan-1-one?
The InChIKey is ZXFRTLGIVMSOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2S/c16-11-6-4-5-10(9-11)14-17-18-15(20-14)21-13-8-3-1-2-7-12(13)19/h4-6,9,13H,1-3,7-8H2.
What are the key properties of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cycloheptan-1-one?
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cycloheptan-1-one has a molecular weight of 367.27 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]cycloheptan-1-one is sourced from PubChem (CID 42945292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).