4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde

C9H5ClN2OS2 — CID 114863636

IUPAC4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde
SMILESO=Cc1ccc(Cl)cc1Sc1nncs1
InChIInChI=1S/C9H5ClN2OS2/c10-7-2-1-6(4-13)8(3-7)15-9-12-11-5-14-9/h1-5H
InChIKeyJQDHMHLTCOWLHC-UHFFFAOYSA-N
MW256.74 g/mol
LogP3.16
Rot. Bonds3

About 4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde

4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde (PubChem CID 114863636) has the molecular formula C9H5ClN2OS2 and a molecular weight of 256.74 g/mol. Its IUPAC name is 4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde
PubChem CID114863636
Molecular FormulaC9H5ClN2OS2
Molecular Weight256.74 g/mol
Exact Mass255.95
IUPAC Name4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde
SMILESO=Cc1ccc(Cl)cc1Sc1nncs1
InChIInChI=1S/C9H5ClN2OS2/c10-7-2-1-6(4-13)8(3-7)15-9-12-11-5-14-9/h1-5H
InChIKeyJQDHMHLTCOWLHC-UHFFFAOYSA-N
XLogP3.16
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 53.16
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

2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde
CID 63802023
5-fluoro-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde
CID 63802367
[5-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methanol
CID 114865454
1-[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-methylmethanamine
CID 114864146
4-chloro-2-[(5-chloro-2-pyridinyl)sulfanyl]benzaldehyde
CID 114863746
4-chloro-2-pyridin-2-ylsulfanylbenzaldehyde
CID 114863609
4-chloro-2-(3-methylphenyl)sulfanylbenzaldehyde
CID 114863720
4-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde
CID 137005032
5-chloro-2-methyl-N-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
CID 54367463
1-(3-chlorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 43413967
5-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
CID 62510829
4-chloro-2-(2,3-dihydroxypropylsulfanyl)benzaldehyde
CID 114863763

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde?
The IUPAC name of 4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde (CID 114863636) is 4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde.
What is the SMILES notation for 4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde?
The canonical SMILES for 4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde is O=Cc1ccc(Cl)cc1Sc1nncs1.
What is the InChIKey of 4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde?
The InChIKey is JQDHMHLTCOWLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2OS2/c10-7-2-1-6(4-13)8(3-7)15-9-12-11-5-14-9/h1-5H.
What are the key properties of 4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde?
4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde has a molecular weight of 256.74 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzaldehyde is sourced from PubChem (CID 114863636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).