4-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde

C24H22OS — CID 59109882

IUPAC4-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde
SMILESCc1ccc(C2CSc3cc(C)ccc3C2c2ccc(C=O)cc2)cc1
InChIInChI=1S/C24H22OS/c1-16-3-8-19(9-4-16)22-15-26-23-13-17(2)5-12-21(23)24(22)20-10-6-18(14-25)7-11-20/h3-14,22,24H,15H2,1-2H3
InChIKeyBTZIWEZXZFSTMM-UHFFFAOYSA-N
MW358.51 g/mol
LogP6.14
Rot. Bonds3

About 4-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde

4-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde (PubChem CID 59109882) has the molecular formula C24H22OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 4-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde.

Molecular Properties

Compound Name4-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde
PubChem CID59109882
Molecular FormulaC24H22OS
Molecular Weight358.51 g/mol
Exact Mass358.14
IUPAC Name4-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde
SMILESCc1ccc(C2CSc3cc(C)ccc3C2c2ccc(C=O)cc2)cc1
InChIInChI=1S/C24H22OS/c1-16-3-8-19(9-4-16)22-15-26-23-13-17(2)5-12-21(23)24(22)20-10-6-18(14-25)7-11-20/h3-14,22,24H,15H2,1-2H3
InChIKeyBTZIWEZXZFSTMM-UHFFFAOYSA-N
XLogP6.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.51
LogP ≤ 56.14
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 4-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde?
The IUPAC name of 4-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde (CID 59109882) is 4-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde.
What is the SMILES notation for 4-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde?
The canonical SMILES for 4-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde is Cc1ccc(C2CSc3cc(C)ccc3C2c2ccc(C=O)cc2)cc1.
What is the InChIKey of 4-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde?
The InChIKey is BTZIWEZXZFSTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22OS/c1-16-3-8-19(9-4-16)22-15-26-23-13-17(2)5-12-21(23)24(22)20-10-6-18(14-25)7-11-20/h3-14,22,24H,15H2,1-2H3.
What are the key properties of 4-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde?
4-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde has a molecular weight of 358.51 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde is sourced from PubChem (CID 59109882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).