4-methyl-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol

C14H16N2O2S2 — CID 136935066

IUPAC4-methyl-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCc1ccc(O)c(-c2nc(C3SCCSC3C)no2)c1
InChIInChI=1S/C14H16N2O2S2/c1-8-3-4-11(17)10(7-8)14-15-13(16-18-14)12-9(2)19-5-6-20-12/h3-4,7,9,12,17H,5-6H2,1-2H3
InChIKeyBPOVWORFNQMSFY-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.66
Rot. Bonds2

About 4-methyl-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol

4-methyl-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136935066) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 4-methyl-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name4-methyl-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136935066
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name4-methyl-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCc1ccc(O)c(-c2nc(C3SCCSC3C)no2)c1
InChIInChI=1S/C14H16N2O2S2/c1-8-3-4-11(17)10(7-8)14-15-13(16-18-14)12-9(2)19-5-6-20-12/h3-4,7,9,12,17H,5-6H2,1-2H3
InChIKeyBPOVWORFNQMSFY-UHFFFAOYSA-N
XLogP3.66
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928474
5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706880
3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 113299107
4,5-difluoro-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115385162
4-methyl-2-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol
CID 136678833
4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 115385116
2-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol
CID 136904175
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 103344533
1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 115388973
2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylphenol
CID 136983308
4-methyl-2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136914623
ethyl 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 115385401

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 4-methyl-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol (CID 136935066) is 4-methyl-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 4-methyl-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 4-methyl-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol is Cc1ccc(O)c(-c2nc(C3SCCSC3C)no2)c1.
What is the InChIKey of 4-methyl-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is BPOVWORFNQMSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-8-3-4-11(17)10(7-8)14-15-13(16-18-14)12-9(2)19-5-6-20-12/h3-4,7,9,12,17H,5-6H2,1-2H3.
What are the key properties of 4-methyl-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol?
4-methyl-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 308.43 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136935066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).