3-(1,2,3-benzothiadiazol-5-yl)butanal

C10H10N2OS — CID 117294869

IUPAC3-(1,2,3-benzothiadiazol-5-yl)butanal
SMILESCC(CC=O)c1ccc2snnc2c1
InChIInChI=1S/C10H10N2OS/c1-7(4-5-13)8-2-3-10-9(6-8)11-12-14-10/h2-3,5-7H,4H2,1H3
InChIKeyYDGBAWAYVQFDCH-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.38
Rot. Bonds3

About 3-(1,2,3-benzothiadiazol-5-yl)butanal

3-(1,2,3-benzothiadiazol-5-yl)butanal (PubChem CID 117294869) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-(1,2,3-benzothiadiazol-5-yl)butanal.

Molecular Properties

Compound Name3-(1,2,3-benzothiadiazol-5-yl)butanal
PubChem CID117294869
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name3-(1,2,3-benzothiadiazol-5-yl)butanal
SMILESCC(CC=O)c1ccc2snnc2c1
InChIInChI=1S/C10H10N2OS/c1-7(4-5-13)8-2-3-10-9(6-8)11-12-14-10/h2-3,5-7H,4H2,1H3
InChIKeyYDGBAWAYVQFDCH-UHFFFAOYSA-N
XLogP2.38
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)butanal
CID 117362928
(3R)-3-quinolin-7-ylbutanal
CID 59922967
3-(2-aminoquinoxalin-6-yl)butanal
CID 117306806
3-(3-chloro-4-hydroxyphenyl)butanal
CID 117288100
3-(3-hydroxy-4-methylsulfanylphenyl)butanal
CID 117300684
3-(3-amino-4-bromophenyl)butanal
CID 117107539
3-(4-iodophenyl)butanal
CID 101197273
3-(4-aminophenyl)butanal
CID 143206837
(3R)-3-phenylbutanal
CID 10877278
N-propan-2-yl-1,2,3-benzothiadiazole-5-carboxamide
CID 1092686
3-(4-oxobutan-2-yl)benzaldehyde
CID 174605673
3-(3-methyl-1,2-benzoxazol-6-yl)butanal
CID 117291443

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3-benzothiadiazol-5-yl)butanal?
The IUPAC name of 3-(1,2,3-benzothiadiazol-5-yl)butanal (CID 117294869) is 3-(1,2,3-benzothiadiazol-5-yl)butanal.
What is the SMILES notation for 3-(1,2,3-benzothiadiazol-5-yl)butanal?
The canonical SMILES for 3-(1,2,3-benzothiadiazol-5-yl)butanal is CC(CC=O)c1ccc2snnc2c1.
What is the InChIKey of 3-(1,2,3-benzothiadiazol-5-yl)butanal?
The InChIKey is YDGBAWAYVQFDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c1-7(4-5-13)8-2-3-10-9(6-8)11-12-14-10/h2-3,5-7H,4H2,1H3.
What are the key properties of 3-(1,2,3-benzothiadiazol-5-yl)butanal?
3-(1,2,3-benzothiadiazol-5-yl)butanal has a molecular weight of 206.27 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3-benzothiadiazol-5-yl)butanal is sourced from PubChem (CID 117294869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).