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

C10H7ClN2O2S — CID 81159670

IUPAC3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde
SMILESCc1nnc(Sc2ccc(C=O)cc2Cl)o1
InChIInChI=1S/C10H7ClN2O2S/c1-6-12-13-10(15-6)16-9-3-2-7(5-14)4-8(9)11/h2-5H,1H3
InChIKeyDXSCGQBIUIJLGD-UHFFFAOYSA-N
MW254.70 g/mol
LogP3.00
Rot. Bonds3

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

3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde (PubChem CID 81159670) has the molecular formula C10H7ClN2O2S and a molecular weight of 254.70 g/mol. Its IUPAC name is 3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde
PubChem CID81159670
Molecular FormulaC10H7ClN2O2S
Molecular Weight254.70 g/mol
Exact Mass253.99
IUPAC Name3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde
SMILESCc1nnc(Sc2ccc(C=O)cc2Cl)o1
InChIInChI=1S/C10H7ClN2O2S/c1-6-12-13-10(15-6)16-9-3-2-7(5-14)4-8(9)11/h2-5H,1H3
InChIKeyDXSCGQBIUIJLGD-UHFFFAOYSA-N
XLogP3.00
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde?
The IUPAC name of 3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde (CID 81159670) is 3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde?
The canonical SMILES for 3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde is Cc1nnc(Sc2ccc(C=O)cc2Cl)o1.
What is the InChIKey of 3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde?
The InChIKey is DXSCGQBIUIJLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O2S/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-oxadiazol-2-yl)sulfanyl]benzaldehyde?
3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzaldehyde has a molecular weight of 254.70 g/mol, XLogP of 3.00, 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-oxadiazol-2-yl)sulfanyl]benzaldehyde is sourced from PubChem (CID 81159670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).