3-chloro-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde

C16H15ClOS — CID 81159510

IUPAC3-chloro-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde
SMILESCc1cc(C)cc(CSc2ccc(C=O)cc2Cl)c1
InChIInChI=1S/C16H15ClOS/c1-11-5-12(2)7-14(6-11)10-19-16-4-3-13(9-18)8-15(16)17/h3-9H,10H2,1-2H3
InChIKeyGLVHZIVCINDKTM-UHFFFAOYSA-N
MW290.81 g/mol
LogP5.06
Rot. Bonds4

About 3-chloro-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde

3-chloro-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde (PubChem CID 81159510) has the molecular formula C16H15ClOS and a molecular weight of 290.81 g/mol. Its IUPAC name is 3-chloro-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde
PubChem CID81159510
Molecular FormulaC16H15ClOS
Molecular Weight290.81 g/mol
Exact Mass290.05
IUPAC Name3-chloro-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde
SMILESCc1cc(C)cc(CSc2ccc(C=O)cc2Cl)c1
InChIInChI=1S/C16H15ClOS/c1-11-5-12(2)7-14(6-11)10-19-16-4-3-13(9-18)8-15(16)17/h3-9H,10H2,1-2H3
InChIKeyGLVHZIVCINDKTM-UHFFFAOYSA-N
XLogP5.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.81
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde?
The IUPAC name of 3-chloro-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde (CID 81159510) is 3-chloro-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde?
The canonical SMILES for 3-chloro-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde is Cc1cc(C)cc(CSc2ccc(C=O)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde?
The InChIKey is GLVHZIVCINDKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClOS/c1-11-5-12(2)7-14(6-11)10-19-16-4-3-13(9-18)8-15(16)17/h3-9H,10H2,1-2H3.
What are the key properties of 3-chloro-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde?
3-chloro-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde has a molecular weight of 290.81 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3,5-dimethylphenyl)methylsulfanyl]benzaldehyde is sourced from PubChem (CID 81159510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).