1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol

C13H15BrN2O2S — CID 66143335

IUPAC1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCCC(O)Cc1nc(CSc2ccccc2Br)no1
InChIInChI=1S/C13H15BrN2O2S/c1-2-9(17)7-13-15-12(16-18-13)8-19-11-6-4-3-5-10(11)14/h3-6,9,17H,2,7-8H2,1H3
InChIKeyNLQRLBHYOPNMFQ-UHFFFAOYSA-N
MW343.25 g/mol
LogP3.44
Rot. Bonds6

About 1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol

1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol (PubChem CID 66143335) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol.

Molecular Properties

Compound Name1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
PubChem CID66143335
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCCC(O)Cc1nc(CSc2ccccc2Br)no1
InChIInChI=1S/C13H15BrN2O2S/c1-2-9(17)7-13-15-12(16-18-13)8-19-11-6-4-3-5-10(11)14/h3-6,9,17H,2,7-8H2,1H3
InChIKeyNLQRLBHYOPNMFQ-UHFFFAOYSA-N
XLogP3.44
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349792
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 66144503
[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 66143050
2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 66142750
2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106525652
5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82846779
1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349638
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 65141559
2-[[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79464456
2-[[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072376
2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 66144889
(1S)-1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565432

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol?
The IUPAC name of 1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol (CID 66143335) is 1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol.
What is the SMILES notation for 1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol?
The canonical SMILES for 1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol is CCC(O)Cc1nc(CSc2ccccc2Br)no1.
What is the InChIKey of 1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol?
The InChIKey is NLQRLBHYOPNMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-2-9(17)7-13-15-12(16-18-13)8-19-11-6-4-3-5-10(11)14/h3-6,9,17H,2,7-8H2,1H3.
What are the key properties of 1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol?
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol has a molecular weight of 343.25 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol is sourced from PubChem (CID 66143335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).