5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C13H15FN2O4S — CID 90967503

IUPAC5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1c(O)cc(CC2CCC2)cc1F
InChIInChI=1S/C13H15FN2O4S/c14-10-5-9(4-8-2-1-3-8)6-11(17)13(10)16-7-12(18)15-21(16,19)20/h5-8,15,17-18H,1-4H2
InChIKeyCATYEJGVFRPIAK-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.89
Rot. Bonds3

About 5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 90967503) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
PubChem CID90967503
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Name5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1c(O)cc(CC2CCC2)cc1F
InChIInChI=1S/C13H15FN2O4S/c14-10-5-9(4-8-2-1-3-8)6-11(17)13(10)16-7-12(18)15-21(16,19)20/h5-8,15,17-18H,1-4H2
InChIKeyCATYEJGVFRPIAK-UHFFFAOYSA-N
XLogP1.89
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The IUPAC name of 5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 90967503) is 5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is O=S1(=O)NC(O)=CN1c1c(O)cc(CC2CCC2)cc1F.
What is the InChIKey of 5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The InChIKey is CATYEJGVFRPIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c14-10-5-9(4-8-2-1-3-8)6-11(17)13(10)16-7-12(18)15-21(16,19)20/h5-8,15,17-18H,1-4H2.
What are the key properties of 5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 314.34 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 90967503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).