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

C24H22OS — CID 59109808

IUPAC3-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde
SMILESCc1ccc(C2CSc3cc(C)ccc3C2c2cccc(C=O)c2)cc1
InChIInChI=1S/C24H22OS/c1-16-6-9-19(10-7-16)22-15-26-23-12-17(2)8-11-21(23)24(22)20-5-3-4-18(13-20)14-25/h3-14,22,24H,15H2,1-2H3
InChIKeyPJRXHGHEDZKGKF-UHFFFAOYSA-N
MW358.51 g/mol
LogP6.14
Rot. Bonds3

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

3-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde (PubChem CID 59109808) has the molecular formula C24H22OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 3-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde.

Molecular Properties

Compound Name3-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde
PubChem CID59109808
Molecular FormulaC24H22OS
Molecular Weight358.51 g/mol
Exact Mass358.14
IUPAC Name3-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde
SMILESCc1ccc(C2CSc3cc(C)ccc3C2c2cccc(C=O)c2)cc1
InChIInChI=1S/C24H22OS/c1-16-6-9-19(10-7-16)22-15-26-23-12-17(2)8-11-21(23)24(22)20-5-3-4-18(13-20)14-25/h3-14,22,24H,15H2,1-2H3
InChIKeyPJRXHGHEDZKGKF-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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Related Compounds

4-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde
CID 59109882
(E)-3-[3-[(3S,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-thiochromen-4-yl]phenyl]prop-2-enoic acid
CID 59109905
[4-[7-methoxy-3-(4-methoxyphenyl)-3,4-dihydro-2H-thiochromen-4-yl]phenyl]methanol
CID 23537988
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
N-cyclopropyl-6-methyl-2,3-dihydro-1-benzothiophen-3-amine
CID 112715902
3-(4-fluorocyclohexyl)benzaldehyde
CID 115024648
4-[(4aS,5R,9bS)-7-methyl-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridin-5-yl]benzaldehyde;hydrochloride
CID 10449145
4-(3,5-dimethyl-2H-1,3-benzothiazol-2-yl)benzaldehyde
CID 87702602
cis-(1R,2R)-2-(4-methylphenyl)cyclopropane-1-carbaldehyde
CID 45083364
3-(2-hydroxy-5-methylphenyl)benzaldehyde
CID 82039069
6-methylnaphthalene-2-carbaldehyde
CID 6452268
3,7-dimethyl-3-(4-methylphenyl)-4-prop-2-enyl-2,4-dihydrothiochromene
CID 20579561

Frequently Asked Questions

What is the IUPAC name of 3-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde?
The IUPAC name of 3-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde (CID 59109808) is 3-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde.
What is the SMILES notation for 3-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde?
The canonical SMILES for 3-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde is Cc1ccc(C2CSc3cc(C)ccc3C2c2cccc(C=O)c2)cc1.
What is the InChIKey of 3-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde?
The InChIKey is PJRXHGHEDZKGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22OS/c1-16-6-9-19(10-7-16)22-15-26-23-12-17(2)8-11-21(23)24(22)20-5-3-4-18(13-20)14-25/h3-14,22,24H,15H2,1-2H3.
What are the key properties of 3-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde?
3-[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 3-[7-methyl-3-(4-methylphenyl)-3,4-dihydro-2H-thiochromen-4-yl]benzaldehyde is sourced from PubChem (CID 59109808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).