5-[2-hydroxy-5-(3-methylbutoxy)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C13H18N2O5S — CID 90843870

IUPAC5-[2-hydroxy-5-(3-methylbutoxy)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESCC(C)CCOc1ccc(O)c(N2C=C(O)NS2(=O)=O)c1
InChIInChI=1S/C13H18N2O5S/c1-9(2)5-6-20-10-3-4-12(16)11(7-10)15-8-13(17)14-21(15,18)19/h3-4,7-9,14,16-17H,5-6H2,1-2H3
InChIKeyOJLUNDITTYKKNT-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.83
Rot. Bonds5

About 5-[2-hydroxy-5-(3-methylbutoxy)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[2-hydroxy-5-(3-methylbutoxy)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 90843870) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 5-[2-hydroxy-5-(3-methylbutoxy)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name5-[2-hydroxy-5-(3-methylbutoxy)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
PubChem CID90843870
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name5-[2-hydroxy-5-(3-methylbutoxy)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESCC(C)CCOc1ccc(O)c(N2C=C(O)NS2(=O)=O)c1
InChIInChI=1S/C13H18N2O5S/c1-9(2)5-6-20-10-3-4-12(16)11(7-10)15-8-13(17)14-21(15,18)19/h3-4,7-9,14,16-17H,5-6H2,1-2H3
InChIKeyOJLUNDITTYKKNT-UHFFFAOYSA-N
XLogP1.83
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-hydroxy-4-(1-hydroxyethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91097665
5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91406534
2-[3-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]phenyl]acetonitrile
CID 91600856
4-(3-methylbutoxy)-2-prop-2-enylphenol
CID 24770421
3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-propan-2-ylpropanamide
CID 90823212
lithium [2-methyl-4-(3-methylbutoxy)phenyl]phosphanide
CID 141016382
2-ethyl-4-(3-methylbutoxy)benzaldehyde
CID 175816667
N-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]ethanesulfonamide
CID 91205248
4-[7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]-2-methylbutanenitrile
CID 91413222
1-[2-amino-5-(3-methylbutoxy)phenyl]ethanone
CID 104613220
1-[2-ethyl-4-(3-methylbutoxy)phenyl]-2-methylpropan-1-one
CID 168997277
5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91349833

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-5-(3-methylbutoxy)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The IUPAC name of 5-[2-hydroxy-5-(3-methylbutoxy)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 90843870) is 5-[2-hydroxy-5-(3-methylbutoxy)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 5-[2-hydroxy-5-(3-methylbutoxy)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 5-[2-hydroxy-5-(3-methylbutoxy)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is CC(C)CCOc1ccc(O)c(N2C=C(O)NS2(=O)=O)c1.
What is the InChIKey of 5-[2-hydroxy-5-(3-methylbutoxy)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The InChIKey is OJLUNDITTYKKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9(2)5-6-20-10-3-4-12(16)11(7-10)15-8-13(17)14-21(15,18)19/h3-4,7-9,14,16-17H,5-6H2,1-2H3.
What are the key properties of 5-[2-hydroxy-5-(3-methylbutoxy)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
5-[2-hydroxy-5-(3-methylbutoxy)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 314.36 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-5-(3-methylbutoxy)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 90843870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).