5-(3,5-difluoro-2-hydroxy-4-methylphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C9H8F2N2O4S — CID 91008003

IUPAC5-(3,5-difluoro-2-hydroxy-4-methylphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESCc1c(F)cc(N2C=C(O)NS2(=O)=O)c(O)c1F
InChIInChI=1S/C9H8F2N2O4S/c1-4-5(10)2-6(9(15)8(4)11)13-3-7(14)12-18(13,16)17/h2-3,12,14-15H,1H3
InChIKeyNVKBUWNDWQYLNO-UHFFFAOYSA-N
MW278.24 g/mol
LogP0.99
Rot. Bonds1

About 5-(3,5-difluoro-2-hydroxy-4-methylphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-(3,5-difluoro-2-hydroxy-4-methylphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 91008003) has the molecular formula C9H8F2N2O4S and a molecular weight of 278.24 g/mol. Its IUPAC name is 5-(3,5-difluoro-2-hydroxy-4-methylphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name5-(3,5-difluoro-2-hydroxy-4-methylphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
PubChem CID91008003
Molecular FormulaC9H8F2N2O4S
Molecular Weight278.24 g/mol
Exact Mass278.02
IUPAC Name5-(3,5-difluoro-2-hydroxy-4-methylphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESCc1c(F)cc(N2C=C(O)NS2(=O)=O)c(O)c1F
InChIInChI=1S/C9H8F2N2O4S/c1-4-5(10)2-6(9(15)8(4)11)13-3-7(14)12-18(13,16)17/h2-3,12,14-15H,1H3
InChIKeyNVKBUWNDWQYLNO-UHFFFAOYSA-N
XLogP0.99
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluoro-2-hydroxy-4-methylphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The IUPAC name of 5-(3,5-difluoro-2-hydroxy-4-methylphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 91008003) is 5-(3,5-difluoro-2-hydroxy-4-methylphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 5-(3,5-difluoro-2-hydroxy-4-methylphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 5-(3,5-difluoro-2-hydroxy-4-methylphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is Cc1c(F)cc(N2C=C(O)NS2(=O)=O)c(O)c1F.
What is the InChIKey of 5-(3,5-difluoro-2-hydroxy-4-methylphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The InChIKey is NVKBUWNDWQYLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O4S/c1-4-5(10)2-6(9(15)8(4)11)13-3-7(14)12-18(13,16)17/h2-3,12,14-15H,1H3.
What are the key properties of 5-(3,5-difluoro-2-hydroxy-4-methylphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
5-(3,5-difluoro-2-hydroxy-4-methylphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 278.24 g/mol, XLogP of 0.99, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluoro-2-hydroxy-4-methylphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 91008003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).