4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile

C12H13N3O4S — CID 91376646

IUPAC4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile
SMILESN#CCCCc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C12H13N3O4S/c13-6-2-1-3-9-4-5-10(11(16)7-9)15-8-12(17)14-20(15,18)19/h4-5,7-8,14,16-17H,1-3H2
InChIKeyXMICQRQIUHARDG-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.25
Rot. Bonds4

About 4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile

4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile (PubChem CID 91376646) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile.

Molecular Properties

Compound Name4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile
PubChem CID91376646
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile
SMILESN#CCCCc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C12H13N3O4S/c13-6-2-1-3-9-4-5-10(11(16)7-9)15-8-12(17)14-20(15,18)19/h4-5,7-8,14,16-17H,1-3H2
InChIKeyXMICQRQIUHARDG-UHFFFAOYSA-N
XLogP1.25
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile?
The IUPAC name of 4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile (CID 91376646) is 4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile.
What is the SMILES notation for 4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile?
The canonical SMILES for 4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile is N#CCCCc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1.
What is the InChIKey of 4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile?
The InChIKey is XMICQRQIUHARDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c13-6-2-1-3-9-4-5-10(11(16)7-9)15-8-12(17)14-20(15,18)19/h4-5,7-8,14,16-17H,1-3H2.
What are the key properties of 4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile?
4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile has a molecular weight of 295.32 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]butanenitrile is sourced from PubChem (CID 91376646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).