5-[2-hydroxy-4-(propan-2-ylsulfanylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde

C13H18N2O4S2 — CID 174579738

IUPAC5-[2-hydroxy-4-(propan-2-ylsulfanylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
SMILESCC(C)SCc1ccc(N2CC(C=O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C13H18N2O4S2/c1-9(2)20-8-10-3-4-12(13(17)5-10)15-6-11(7-16)14-21(15,18)19/h3-5,7,9,11,14,17H,6,8H2,1-2H3
InChIKeyCTEQYDJGCKGHDQ-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.26
Rot. Bonds5

About 5-[2-hydroxy-4-(propan-2-ylsulfanylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde

5-[2-hydroxy-4-(propan-2-ylsulfanylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (PubChem CID 174579738) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 5-[2-hydroxy-4-(propan-2-ylsulfanylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.

Molecular Properties

Compound Name5-[2-hydroxy-4-(propan-2-ylsulfanylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
PubChem CID174579738
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name5-[2-hydroxy-4-(propan-2-ylsulfanylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
SMILESCC(C)SCc1ccc(N2CC(C=O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C13H18N2O4S2/c1-9(2)20-8-10-3-4-12(13(17)5-10)15-6-11(7-16)14-21(15,18)19/h3-5,7,9,11,14,17H,6,8H2,1-2H3
InChIKeyCTEQYDJGCKGHDQ-UHFFFAOYSA-N
XLogP1.26
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-hydroxy-4-(propan-2-ylsulfanylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(Cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
CID 174554324
5-[4-(Cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
CID 174554325
5-(4-Benzyl-2-fluoro-6-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
CID 174554330
5-[4-[(3-Fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
CID 174554478
5-[4-[(4-Fluorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
CID 174554643
5-(2-Fluoro-6-hydroxy-4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
CID 174569002
5-[4-[(2-Fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
CID 174569167
5-[4-[(3-Fluorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
CID 174569179
5-[4-[(2-Fluorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
CID 174569204
5-[2-Hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
CID 174578545
3-Hydroxy-4-toluidinothiolane
CID 129771919
5-[4-(3-Aminopropyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 24968961

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-4-(propan-2-ylsulfanylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The IUPAC name of 5-[2-hydroxy-4-(propan-2-ylsulfanylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (CID 174579738) is 5-[2-hydroxy-4-(propan-2-ylsulfanylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.
What is the SMILES notation for 5-[2-hydroxy-4-(propan-2-ylsulfanylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The canonical SMILES for 5-[2-hydroxy-4-(propan-2-ylsulfanylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde is CC(C)SCc1ccc(N2CC(C=O)NS2(=O)=O)c(O)c1.
What is the InChIKey of 5-[2-hydroxy-4-(propan-2-ylsulfanylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The InChIKey is CTEQYDJGCKGHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-9(2)20-8-10-3-4-12(13(17)5-10)15-6-11(7-16)14-21(15,18)19/h3-5,7,9,11,14,17H,6,8H2,1-2H3.
What are the key properties of 5-[2-hydroxy-4-(propan-2-ylsulfanylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
5-[2-hydroxy-4-(propan-2-ylsulfanylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde has a molecular weight of 330.43 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-4-(propan-2-ylsulfanylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde is sourced from PubChem (CID 174579738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).