4-bromo-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol

C15H17BrN2O2S — CID 136885767

IUPAC4-bromo-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESOc1ccc(Br)cc1-c1nc(CSC2CCCCC2)no1
InChIInChI=1S/C15H17BrN2O2S/c16-10-6-7-13(19)12(8-10)15-17-14(18-20-15)9-21-11-4-2-1-3-5-11/h6-8,11,19H,1-5,9H2
InChIKeyKMPNPRYGKPLWNQ-UHFFFAOYSA-N
MW369.28 g/mol
LogP4.77
Rot. Bonds4

About 4-bromo-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol

4-bromo-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136885767) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is 4-bromo-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136885767
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Name4-bromo-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESOc1ccc(Br)cc1-c1nc(CSC2CCCCC2)no1
InChIInChI=1S/C15H17BrN2O2S/c16-10-6-7-13(19)12(8-10)15-17-14(18-20-15)9-21-11-4-2-1-3-5-11/h6-8,11,19H,1-5,9H2
InChIKeyKMPNPRYGKPLWNQ-UHFFFAOYSA-N
XLogP4.77
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylphenol
CID 136751149
4-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136701102
4-bromo-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136905965
4-bromo-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885770
3-chloro-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65140863
4-bromo-2-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136871125
4-bromo-2-[3-(4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136809735
4-bromo-2-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885773
4-bromo-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136857815
4-bromo-2-[3-(1-phenylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol
CID 174552789
4-bromo-2-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885778
[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-phenylmethanol
CID 65143990

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 4-bromo-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol (CID 136885767) is 4-bromo-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 4-bromo-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 4-bromo-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol is Oc1ccc(Br)cc1-c1nc(CSC2CCCCC2)no1.
What is the InChIKey of 4-bromo-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is KMPNPRYGKPLWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c16-10-6-7-13(19)12(8-10)15-17-14(18-20-15)9-21-11-4-2-1-3-5-11/h6-8,11,19H,1-5,9H2.
What are the key properties of 4-bromo-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol?
4-bromo-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 369.28 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136885767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).