3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzaldehyde

C10H7ClN2OS2 — CID 81159058

IUPAC3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzaldehyde
SMILESCc1nnc(Sc2ccc(C=O)cc2Cl)s1
InChIInChI=1S/C10H7ClN2OS2/c1-6-12-13-10(15-6)16-9-3-2-7(5-14)4-8(9)11/h2-5H,1H3
InChIKeyZCAJXITZQXOFLB-UHFFFAOYSA-N
MW270.77 g/mol
LogP3.46
Rot. Bonds3

About 3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzaldehyde

3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzaldehyde (PubChem CID 81159058) has the molecular formula C10H7ClN2OS2 and a molecular weight of 270.77 g/mol. Its IUPAC name is 3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzaldehyde
PubChem CID81159058
Molecular FormulaC10H7ClN2OS2
Molecular Weight270.77 g/mol
Exact Mass269.97
IUPAC Name3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzaldehyde
SMILESCc1nnc(Sc2ccc(C=O)cc2Cl)s1
InChIInChI=1S/C10H7ClN2OS2/c1-6-12-13-10(15-6)16-9-3-2-7(5-14)4-8(9)11/h2-5H,1H3
InChIKeyZCAJXITZQXOFLB-UHFFFAOYSA-N
XLogP3.46
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.77
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 62911755
2-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 81159748
1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]butan-2-amine
CID 81159584
2-chloro-5-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 115555574
[5-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanol
CID 114865538
3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde
CID 81159824
3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile
CID 113298615
1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanone
CID 60710607
3-amino-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzamide
CID 60875411
5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 66082760
3-chloro-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde
CID 81159510
N-[[5-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 114864426

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzaldehyde?
The IUPAC name of 3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzaldehyde (CID 81159058) is 3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzaldehyde?
The canonical SMILES for 3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzaldehyde is Cc1nnc(Sc2ccc(C=O)cc2Cl)s1.
What is the InChIKey of 3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzaldehyde?
The InChIKey is ZCAJXITZQXOFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2OS2/c1-6-12-13-10(15-6)16-9-3-2-7(5-14)4-8(9)11/h2-5H,1H3.
What are the key properties of 3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzaldehyde?
3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzaldehyde has a molecular weight of 270.77 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzaldehyde is sourced from PubChem (CID 81159058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).